2-octanone

CAS No. 111-13-7

Formula: C8H16O
Basic Info

2-Octanone is a reagent used as a fragrance and flavoring ingredient.

Formula
C8H16O
Molecular Weight
128.212
Exact Mass
128.12
LogP
2.5458
PSA
17.07
Synonyms

octane 2-oxide

Ether,hexyl methyl

methyl hexyl ketone

Hexane,1-methoxy

Hexyl methyl ketone

hexylmethyl ether

Methyl-n-Hexyl ether

1-methoxy-hexane

Methyl hexyl ether

n-Hexyl Methyl Ether

octan-2-one

2-Octanone

n-hexyl methyl ketone

methoxyhexane

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Properties
Appearance & Physical State
colorless liquid
Density
0.819
Boiling Point
173ºC
Melting Point
-16ºC
Flash Point
55ºC
Refractive Index
1.414-1.416
Water Solubility
0.9 g/L
Stability
Stable. Incompatible with strong oxidizing agents. Flammable.
Storage Condition
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.
Vapor Pressure
1.72mmHg at 25°C
Safety Info
RTECS
RH1484000
Safety Statements
S16-S36/37
WGK Germany
1
Risk Statements
R10; R21
HS Code
29141990
RIDADR
UN 1224
Packing Group
I; II; III
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 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name 2-octanone

1.2 Other means of identification

Product number -
Other names methoxyhexane

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Food additives -> Flavoring Agents
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 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

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.

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.

Storage

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

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
2-octanone 2-octanone 111-13-7 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

no data available

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

Basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . For contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 ml/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Administer activated charcoal ... . /Ketones and related compounds/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

To fight fire, use foam, alcohol foam.

5.2 Specific hazards arising from the chemical

no data available

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

Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

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 colorless liquid
Colour Colorless liquid
Odour FATTY, GREEN CHEESE AROMA
Melting point/ freezing point -10°C(lit.)
Boiling point or initial boiling point and boiling range 173°C
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 55°C(lit.)
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility In water:0.9 g/L
Partition coefficient n-octanol/water (log value) log Kow = 2.37
Vapour pressure 1.72mmHg at 25°C
Density and/or relative density 0.819
Relative vapour density 4.4 (Air = 1)
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Low in volatility

10.3 Possibility of hazardous reactions

Flammable liquid when exposed to heat, flame, or oxidizers.

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 9 mg/kg /from table/
  • 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: LC50 Pimephales promelas (Fathead minnow) 36 mg/L 96 hr flow-through bioassay, weight 0.12 g, water hardness 45.5 mg/L CaCO3, temp: 25 + or - 1°C, pH 7.5, dissolved oxygen >60% of saturation
  • 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

AEROBIC: 2-Octanone (0-3.2 mg/L), inoculated with acclimated sewage, reached 48.1% of the theoretical oxygen demand in 5 days(1). Sewage taken from either a small aerobic digestion unit (Brookside) or a conventional activated sludge plant (Columbus) was used as an inoculum in the biodegradation of 2-octanone (at 500 mg/L); at 24 hours, Brookside cultures reached 3.5% of the theoretical oxygen demand while Columbus cultures had reached 10.5%(2). 2-Octanone, inoculated with sewage, reached 33% of the theoretical oxygen demand in 5 days(3). 2-Octanone (100 mg/L), incubated with acclimated sewage, reached 48% of the theoretical oxygen demand in 5 days(4).

12.3 Bioaccumulative potential

An estimated BCF value of 13 was calculated for 2-octanone(SRC), using a log Kow of 2.37(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF value suggests the potential for bioconcentration in aquatic organisms is low(SRC).

12.4 Mobility in soil

The Koc of 2-octanone is estimated as 460(SRC), using a measured log Kow of 2.37(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-octanone is expected to have moderate mobility in soil(SRC).

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: UN1224 IMDG: UN1224 IATA: UN1224

14.2 UN Proper Shipping Name

ADR/RID: KETONES, LIQUID, N.O.S.
IMDG: KETONES, LIQUID, N.O.S.
IATA: KETONES, LIQUID, N.O.S.

14.3 Transport hazard class(es)

ADR/RID: 3 IMDG: 3 IATA: 3

14.4 Packing group, if applicable

ADR/RID: III IMDG: III IATA: III

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
2-octanone 2-octanone 111-13-7 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 Not Listed.
New Zealand Inventory of Chemicals (NZIoC) Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Listed.
Vietnam National Chemical Inventory Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

16.Other information

Information on revision

Creation Date Aug 10, 2017
Revision Date Aug 10, 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: 2-Octanone 99+% (GC) Material Safety Data Sheet
Synonym: Hexyl Methyl Ketone; n-Hexyl Methyl Ketone; Methyl Hexyl Keton
CAS: 111-13-7
Section 1 - Chemical Product   MSDS Name:2-Octanone 99+% (GC) Material Safety Data Sheet
Synonym:Hexyl Methyl Ketone; n-Hexyl Methyl Ketone; Methyl Hexyl Keton

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
111-13-7 2-Octanone 98 203-837-1
Hazard Symbols: XN
Risk Phrases: 21

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful in contact with skin.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause digestive tract disturbances.
Inhalation:
May cause respiratory tract irritation.
Chronic:
Adverse reproductive effects have been reported in animals.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. If irritation develops, get medical aid.
Skin:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists. Wash clothing before reuse.
Ingestion:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Get medical aid if irritation or symptoms occur.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Use water spray to keep fire-exposed containers cool. Water may be ineffective.
Material is lighter than water and a fire may be spread by the use of water. Combustible liquid. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Containers may explode when heated.
Extinguishing Media:
Water may be ineffective. Use water spray, dry chemical, carbon dioxide, or chemical foam. Cool containers with flooding quantities of water until well after fire is out.

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. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. 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. Avoid ingestion and inhalation. Use with adequate ventilation. 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.

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# 111-13-7: Russia: 200 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: fresh green odor - floral-like
pH: Not available.
Vapor Pressure: .75 mm Hg @20 C
Viscosity: Not available.
Boiling Point: 173 deg C @ 760.00mmHg
Freezing/Melting Point: -16 deg C
Autoignition Temperature: Not available.
Flash Point: 62 deg C ( 143.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Slightly soluble.
Specific Gravity/Density: .8190g/cm3
Molecular Formula: C8H16O
Molecular Weight: 128.21

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:
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# 111-13-7: RH1484000 LD50/LC50:
CAS# 111-13-7: Draize test, rabbit, skin: 500 mg/24H Mild; Inhalation, mouse: LC50 = 102000 mg/m3; Inhalation, rat: LC50 = >2132 ppm/6H; Oral, mouse: LD50 = 3100 mg/kg; Oral, rat: LD50 = 3089 mg/kg; Skin, rabbit: LD50 = 1337 mg/kg.
Oral, Rat:LD50 = 3089 mg/kg hour Carcinogenicity:
2-Octanone - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
  Ecotoxicity:
Fish: Fathead Minnow: LC50 = 36 mg/L; 96 hour; Hard WaterBacteria: Gold orfe: EC50 = 11.7 ppm; 5 minutes; Microtox Test

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

Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 21 Harmful in contact with skin.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 111-13-7: 1
Canada
CAS# 111-13-7 is listed on Canada's DSL List.
CAS# 111-13-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 111-13-7 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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Toxicity
SKIN/EYE IRRITATION DATA
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Type of Test
Standard Draize test
Exposure Route
Administration onto the skin
Species Observed
Rodent - rabbit
Dose/Duration
500 mg/24H
Toxic Effects
--
Reference
Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 13,861,1975
ACUTE TOXICITY DATA
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Type of Test
LD50 - Lethal dose, 50 percent kill
Exposure Route
Oral
Species Observed
Rodent - rat
Dose/Duration
3089 mg/kg
Toxic Effects
Details of toxic effects not reported other than lethal dose value--
Reference
Kodak Company Reports. (343 State St., Rochester, NY 14650) Volume(issue)/page/year: #901875
ACUTE TOXICITY DATA
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Type of Test
LC50 - Lethal concentration, 50 percent kill
Exposure Route
Inhalation
Species Observed
Rodent - rat
Dose/Duration
>2132 ppm/6H
Toxic Effects
Details of toxic effects not reported other than lethal dose value--
Reference
Kodak Company Reports. (343 State St., Rochester, NY 14650) Volume(issue)/page/year: #901875

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