Allyl acetate

CAS No. 591-87-7

Formula: C5H8O2
Basic Info

Allyl acetate is an organic compound with formula C3H5OC(O)CH3. This colourless liquid is a precursor to especially allyl alcohol, which is a useful industrial intermediate. It is the acetate ester of allyl alcohol.

Formula
C5H8O2
Molecular Weight
100.116
Exact Mass
100.052
LogP
0.7355
PSA
26.3
Synonyms

AcOCH2CH=CH2

Acetic acid, 2-propenyl ester

prop-2-enyl acetate

p-Toluic acid,allyl ester

prop-2-en-1-yl 4-methylbenzoate

4-Methyl-benzoesaeure-allylester

2-propenyl acetate

allyl toluate

CH2=CHCH2OAc

4-methyl-benzoic acid allyl ester

ethylene,methyl acetate

allyl p-methylbenzoate

allyl 4-methyl benzoate

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Properties
Appearance & Physical State
clear colourless liquid
Density
0.92
Boiling Point
103-104ºC
Melting Point
6ºC
Flash Point
6ºC
Refractive Index
1.403-1.405
Water Solubility
slightly
Stability
Stable under normal temperatures and pressures.
Storage Condition
Refrigerator (+4ºC) + Flammables area
Safety Info
RTECS
AF1750000
Safety Statements
S16-S27-S45
WGK Germany
3
Risk Statements
R11; R21; R25
HS Code
29153990
RIDADR
UN 2333
Hazard Class
3
Packing Group
II
Caution Statement
P210; P260; P280; P284; P301 + P310; P305 + P351 + P338
Hazard Codes
MSDS
SDS 1.0
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SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 13, 2017

Revision Date: Aug 13, 2017

1.Identification

1.1 GHS Product identifier

Product name Allyl acetate

1.2 Other means of identification

Product number -
Other names Acetic acid, 2-propenyl ester

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

Company MOLBASE (Shanghai) Biotechnology Co., Ltd.
Address Floor 4 & 5, Building 12, No. 1001 North Qinzhou Road,
Xuhui District, Shanghai, China
Telephone +86(21)64956998
Fax +86(21)54365166

1.5 Emergency phone number

Emergency phone number +86-400-6021-666
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 4

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H225 Highly flammable liquid and vapour

H301 Toxic if swallowed

H312 Harmful in contact with skin

H319 Causes serious eye irritation

H330 Fatal if inhaled

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/…

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/…if you feel unwell.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/…

P320 Specific treatment is urgent (see ... on this label).

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

3.Composition/information on ingredients

3.1 Substances

Chemical name Common names and synonyms CAS number EC number Concentration
Allyl acetate Allyl acetate 591-87-7 none 100%

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.

In case of skin contact

Wash off with soap and plenty of water. Consult a physician.

In case of eye contact

Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.

If swallowed

Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

4.2 Most important symptoms/effects, acute and delayed

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]: TOXIC; may be fatal if inhaled, ingested or absorbed through skin. Inhalation or contact with some of these materials will irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution. (ERG, 2016)

4.3 Indication of immediate medical attention and special treatment needed, if necessary

Absorption, Distribution and Excretion

IT IS...ABSORBED THROUGH INTACT SKIN.

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]: CAUTION: All these products have a very low flash point: Use of water spray when fighting fire may be inefficient. SMALL FIRE: Dry chemical, CO2, water spray or alcohol-resistant foam. LARGE FIRE: Water spray, fog or alcohol-resistant foam. Move containers from fire area if you can do it without risk. Dike fire-control water for later disposal; do not scatter the material. Use water spray or fog; do not use straight streams. FIRE INVOLVING TANKS OR CAR/TRAILER LOADS: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn. (ERG, 2016)

5.2 Specific hazards arising from the chemical

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion and poison hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water. (ERG, 2016)

5.3 Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2 Environmental precautions

Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided.

6.3 Methods and materials for containment and cleaning up

Pick up and arrange disposal. Sweep up and shovel. Keep in suitable, closed containers for disposal.

7.Handling and storage

7.1 Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2 Conditions for safe storage, including any incompatibilities

STORAGE TANKS OUTSIDE BUILDING SHOULD BE BUNDED /SRP: DIKED/ TO PREVENT SPREAD OF ACCIDENTALLY ESCAPING LIQUID, & A RAMPED SILL SHOULD BE CONSTRUCTED AT DOORWAYS OF STOREROOMS TO RETAIN FLAMMABLE LIQUID THAT MAY ESCAPE FROM STORAGE VESSELS INSIDE. /ALLYL ALCOHOL/

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

no data available

Biological limit values

no data available

8.2 Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state clear colourless liquid
Colour COLORLESS LIQUID
Odour ACRID AT HIGH LEVELS
Melting point/ freezing point 6ºC
Boiling point or initial boiling point and boiling range 103-104°C(lit.)
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 11°C
Auto-ignition temperature 373.89°C
Decomposition temperature no data available
pH no data available
Kinematic viscosity 0.52 cP at 20°C
Solubility In water:slightly
Partition coefficient n-octanol/water (log value) log Kow = 0.97
Vapour pressure 27.2 mm Hg at 20°C /from experimentally-derived coefficients/
Density and/or relative density 0.928g/mLat 25°C(lit.)
Relative vapour density 3.45 (AIR= 1)
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Stable under recommended storage conditions.

10.3 Possibility of hazardous reactions

...EVOLVE FLAMMABLE...VAPORS.ALLYL ACETATE is an ester. Reacts with acids to liberate heat along with alcohols and acids. Generates heat with strong oxidizing acids. The reaction may be sufficiently exothermic to ignite the reaction products. Also generates heat with basic solutions. Generates flammable hydrogen with alkali metals and hydrides. Emits acrid smoke and irritating fumes when heated to decomposition.

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

no data available

10.6 Hazardous decomposition products

When heated to decomposition it emits acrid smoke and irritating fumes.

11.Toxicological information

Acute toxicity

  • Oral: LD50 Rat oral 0.142 g/kg
  • Inhalation: no data available
  • Dermal: no data available

Skin corrosion/irritation

no data available

Serious eye damage/irritation

no data available

Respiratory or skin sensitization

no data available

Germ cell mutagenicity

no data available

Carcinogenicity

no data available

Reproductive toxicity

no data available

STOT-single exposure

no data available

STOT-repeated exposure

no data available

Aspiration hazard

no data available

12.Ecological information

12.1 Toxicity

  • Toxicity to fish: no data available
  • Toxicity to daphnia and other aquatic invertebrates: no data available
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

no data available

12.3 Bioaccumulative potential

An estimated BCF of 3.2 was calculated for allyl acetate(SRC), using a log Kow of 0.97(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low.

12.4 Mobility in soil

The Koc of allyl acetate is estimated as approximately 80(SRC), using a log Kow of 0.97(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that allyl acetate is expected to have high mobility in soil.

12.5 Other adverse effects

no data available

13.Disposal considerations

13.1 Disposal methods

Product

The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

Contaminated packaging

Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

14.Transport information

14.1 UN Number

ADR/RID: UN2333 IMDG: UN2333 IATA: UN2333

14.2 UN Proper Shipping Name

ADR/RID: ALLYL ACETATE
IMDG: ALLYL ACETATE
IATA: ALLYL ACETATE

14.3 Transport hazard class(es)

ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1

14.4 Packing group, if applicable

ADR/RID: II IMDG: II IATA: II

14.5 Environmental hazards

ADR/RID: no IMDG: no IATA: no

14.6 Special precautions for user

no data available

14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

no data available

15.Regulatory information

15.1 Safety, health and environmental regulations specific for the product in question

Chemical name Common names and synonyms CAS number EC number
Allyl acetate Allyl acetate 591-87-7 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Listed.
EC Inventory Listed.
United States Toxic Substances Control Act (TSCA) Inventory Listed.
China Catalog of Hazardous chemicals 2015 Listed.
New Zealand Inventory of Chemicals (NZIoC) Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Listed.
Vietnam National Chemical Inventory Not Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

16.Other information

Information on revision

Creation Date Aug 13, 2017
Revision Date Aug 13, 2017

Abbreviations and acronyms

  • CAS: Chemical Abstracts Service
  • ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
  • RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
  • IMDG: International Maritime Dangerous Goods
  • IATA: International Air Transportation Association
  • TWA: Time Weighted Average
  • STEL: Short term exposure limit
  • LC50: Lethal Concentration 50%
  • LD50: Lethal Dose 50%
  • EC50: Effective Concentration 50%

References

  • IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
  • HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
  • IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
  • eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
  • CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
  • ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
  • ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
  • Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
  • ECHA - European Chemicals Agency, website: https://echa.europa.eu/

Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.
MSDS
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Name: Allyl Acetate 99% Material Safety Data Sheet
Synonym: Acetic Acid, Allyl Ester; 3-Acetoxypropene; 2-Propenylmethanoate
CAS: 591-87-7
Section 1 - Chemical Product   MSDS Name:Allyl Acetate 99% Material Safety Data Sheet
Synonym:Acetic Acid, Allyl Ester; 3-Acetoxypropene; 2-Propenylmethanoate

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
591-87-7 Allyl Acetate 99 209-734-8
Hazard Symbols: T F
Risk Phrases: 11 20/21 25

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Highly flammable. Harmful by inhalation and in contact with skin.
Toxic if swallowed.Lachrymator (substance which increases the flow of tears).
Potential Health Effects
Eye:
May cause transient corneal injury. Lachrymator (substance which increases the flow of tears). Causes eye irritation and possible burns.
Skin:
May be harmful if absorbed through the skin. May cause blistering of the skin. Causes skin irritation and possible burns.
Ingestion:
Harmful if swallowed. Causes gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
May be harmful if inhaled. Vapors may cause dizziness or suffocation. Causes respiratory tract irritation with possible burns.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Get medical aid immediately. Extensive irrigation with water is required (at least 30 minutes).
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Destroy contaminated shoes.
Ingestion:
Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. May cause irritation of the digestive tract and possible burns.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Vapors may form an explosive mixture with air.
Vapors can travel to a source of ignition and flash back. Will burn if involved in a fire. Use water spray to keep fire-exposed containers cool. Containers may explode in the heat of a fire.
Flammable liquid and vapor. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
For small fires, use dry chemical, carbon dioxide, water spray or alcohol-resistant foam. For large fires, use water spray, fog, or alcohol-resistant foam. Use water spray to cool fire-exposed containers. Water may be ineffective. Do NOT use straight streams of water.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation. A vapor suppressing foam may be used to reduce vapors.

Section 7 - HANDLING and STORAGE
  Handling:
Use only in a well-ventilated area. Ground and bond containers when transferring material. Use spark-proof tools and explosion proof equipment. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame. Wash clothing before reuse. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Refrigerator/flammables.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 591-87-7: Russia: 2 mg/m3 TWA Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: clear, colorless
Odor: acrid odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 103.0 - 104.0 deg C @ 760.00m
Freezing/Melting Point: -22 deg C
Autoignition Temperature: 374 deg C ( 705.20 deg F)
Flash Point: 21 deg C ( 69.80 deg F)
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water: Slightly soluble.
Specific Gravity/Density: .9280g/cm3
Molecular Formula: C5H8O2
Molecular Weight: 100.12

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 591-87-7: AF1750000 LD50/LC50:
CAS# 591-87-7: Draize test, rabbit, eye: 100 mg Moderate; Draize test, rabbit, skin: 500 mg/24H Mild; Inhalation, rat: LC50 = 1000 ppm/1H; Oral, mouse: LD50 = 170 mg/kg; Oral, rat: LD50 = 130 mg/kg; Skin, rabbit: LD50 = 1021 mg/kg.
Carcinogenicity:
Allyl Acetate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
  Other No information available.

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: ALLYL ACETATE
Hazard Class: 3 (6.1)
UN Number: 2333
Packing Group: II
IMO
Shipping Name: ALLYL ACETATE
Hazard Class: 3.2 (6.1)
UN Number: 2333
Packing Group: II
RID/ADR
Shipping Name: ALLYL ACETATE
Hazard Class: 3
UN Number: 2333
Packing group: II

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T F
Risk Phrases:
R 11 Highly flammable.
R 20/21 Harmful by inhalation and in contact with
skin.
R 25 Toxic if swallowed.
Safety Phrases:
S 9 Keep container in a well-ventilated place.
S 16 Keep away from sources of ignition - No
smoking.
S 27 Take off immediately all contaminated clothing.
S 33 Take precautionary measures against static
discharges.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 591-87-7: No information available.
Canada
CAS# 591-87-7 is listed on Canada's DSL List.
CAS# 591-87-7 is listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 591-87-7 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A
Spectrum
NMR Spectrum 1H NMR : 90 MHz in CDCl3
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IR Spectrum IR : liquid film
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Mass Spectrum Mass
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Raman Spectrum Raman : 4880 A,200 M,liquid
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Analysis Methods
Kovats' RI, non-polar column, isothermal
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Column Shape
Packed
Active Phase(℃)
SE-30
Retention index
670.
Temperature Control
150.
Method
isothermal
Comments
Celite 560 silanized; Column length: 3.7 m
Reference
Allen, I.D.Haken, J.K.Gas chromatography of homologous esters. Part IV. Influence of stationary phase polarity on retention of unsaturated estersJ. Chromatogr.1970, 51, 415-422.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
ZB-1
Retention index
680.
Temperature Control
Method
temperature ramp
Comments
60. m/0.25 mm/0.25 μm, He, 3. K/min; T<sub>start</sub>: 60. C; T<sub>end</sub>: 280. C
Reference
Herbrand K.Hammerschmidt F.J.Brennecke S.Liebig M.Losing G.Schmidt C.O.Gatfield I.Krammer G.Bertram H.J.Identification of allyl esters in garlic cheeseJ. Agric. Food Chem.2007, 55, 19, 7874-7878.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
SE-30
Retention index
658.
Temperature Control
Method
temperature ramp
Comments
N2, 6. K/min; Column length: 25. m; Column diameter: 0.30 mm; T<sub>start</sub>: 50. C
Reference
Korhonen, I.O.O.Gas-Liquid Chromatographic Analyses. XXVI. Separation of Unsaturated Alcohols and Their Acetyl and Haloacetyl Derivatives on Capillary Columns Coated with SE-30 and OV-351J. Chromatogr.1984, 288, 329-346.
Van Den Dool and Kratz RI, polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
ZB-Wax
Retention index
1023.
Temperature Control
Method
temperature ramp
Comments
60. m/0.32 mm/0.25 μm, He, 3. K/min; T<sub>start</sub>: 60. C; T<sub>end</sub>: 240. C
Reference
Herbrand K.Hammerschmidt F.J.Brennecke S.Liebig M.Losing G.Schmidt C.O.Gatfield I.Krammer G.Bertram H.J.Identification of allyl esters in garlic cheeseJ. Agric. Food Chem.2007, 55, 19, 7874-7878.
Van Den Dool and Kratz RI, polar column, temperature ramp
expand collapse
Column Shape
Capillary
Active Phase(℃)
OV-351
Retention index
1014.
Temperature Control
Method
temperature ramp
Comments
N2, 6. K/min; Column length: 25. m; Column diameter: 0.32 mm; T<sub>start</sub>: 50. C
Reference
Korhonen, I.O.O.Gas-Liquid Chromatographic Analyses. XXVI. Separation of Unsaturated Alcohols and Their Acetyl and Haloacetyl Derivatives on Capillary Columns Coated with SE-30 and OV-351J. Chromatogr.1984, 288, 329-346.
Toxicity
SKIN/EYE IRRITATION DATA
expand collapse
Type of Test
Standard Draize test
Exposure Route
Administration onto the skin
Species Observed
Rodent - rabbit
Dose/Duration
500 mg/24H
Toxic Effects
--
Reference
Prehled Prumyslove Toxikologie; Organicke Latky, Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,355,1986
SKIN/EYE IRRITATION DATA
expand collapse
Type of Test
Standard Draize test
Exposure Route
Administration into the eye
Species Observed
Rodent - rabbit
Dose/Duration
100 mg
Toxic Effects
--
Reference
Prehled Prumyslove Toxikologie; Organicke Latky, Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,355,1986
ACUTE TOXICITY DATA
expand collapse
Type of Test
LD50 - Lethal dose, 50 percent kill
Exposure Route
Oral
Species Observed
Rodent - rat
Dose/Duration
130 mg/kg
Toxic Effects
Details of toxic effects not reported other than lethal dose value--
Reference
Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 31,60,1949

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