541-47-9 structure, C5H8O2

3-methylbut-2-enoic acid

CAS No.

541-47-9

Formula:

C5H8O2

Basic Info

3-Methylcrotonic acid is used as a starting material to synthesize 3-Methylcrotonyl-CoA, an intermediate in the metabolism of Leucine.

Formula
C5H8O2
Molecular Weight
100.116
Exact Mass
100.052
LogP
1.0372
PSA
37.3
Synonyms

Senecioic acid

3-Methylcrotonic acid

3-Methylbut-2-enoic acid

3-Methyl-2-butenoic Acid

2-Butenoic acid, 3-methyl-

3,3-Dimethylacrylic Acid

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Properties

Appearance & Physical State
white crystals
Density
0.969
Boiling Point
194-195ºC
Melting Point
65-70ºC
Flash Point
93ºC

Safety Info

RTECS
GQ5425000
Safety Statements
S26-S36/37/39
WGK Germany
1
Risk Statements
R37/38; R41
HS Code
2916190090
RIDADR
UN 3261
Hazard Class
8
Packing Group
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 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-methylbut-2-enoic acid

1.2 Other means of identification

Product number -
Other names Senecioic acid

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

Skin corrosion, Category 1C

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

Precautionary statement(s)
Prevention

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

P264 Wash ... thoroughly after handling.

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

Response

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

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

P363 Wash contaminated clothing before reuse.

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

P310 Immediately call a POISON CENTER/doctor/…

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

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

Storage

P405 Store locked up.

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
3-methylbut-2-enoic acid 3-methylbut-2-enoic acid 541-47-9 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

no data available

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.

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 white crystals
Colour no data available
Odour no data available
Melting point/ freezing point 316°C(lit.)
Boiling point or initial boiling point and boiling range 98°C/20mmHg(lit.)
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 56°C(lit.)
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility 10 mg/mL
Partition coefficient n-octanol/water (log value) no data available
Vapour pressure no data available
Density and/or relative density 0.969
Relative vapour density no data available
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

no data available

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

no data available

10.6 Hazardous decomposition products

no data available

11.Toxicological information

Acute toxicity

  • Oral: no data available
  • 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

no data available

12.4 Mobility in soil

no data available

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: UN3261 IMDG: UN3261 IATA: UN3261

14.2 UN Proper Shipping Name

ADR/RID: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
IMDG: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
IATA: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.

14.3 Transport hazard class(es)

ADR/RID: 8 IMDG: 8 IATA: 8

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
3-methylbut-2-enoic acid 3-methylbut-2-enoic acid 541-47-9 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 Not Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

16.Other information

Information on revision

Creation Date Aug 12, 2017
Revision Date Aug 12, 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: 3 3-Dimethylacrylic Acid 97% Material Safety Data Sheet
Synonym: 3-Methyl-2-butenoic Acid; Senecioic Aci
CAS: 541-47-9
Section 1 - Chemical Product   MSDS Name:3 3-Dimethylacrylic Acid 97% Material Safety Data Sheet
Synonym:3-Methyl-2-butenoic Acid; Senecioic Aci

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
541-47-9 3,3-Dimethylacrylic Acid 97 208-782-7
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
Causes gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
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.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
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:
Treat symptomatically and supportively.

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.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Remove all sources of ignition. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed.
Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
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# 541-47-9: Russia: 5 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 gloves to prevent skin exposure.
Clothing:
Wear appropriate 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: Crystalline powder
Color: slightly yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: 10000 mm Hg @ 60C
Viscosity: Not available.
Boiling Point: 194 - 195 deg C @ 760.00mmHg
Freezing/Melting Point: 68.50 - 69.50 deg C
Autoignition Temperature: 465 deg C ( 869.00 deg F)
Flash Point: 93 deg C ( 199.40 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: soluble in acetone, xylene, ethanol and
Specific Gravity/Density:
Molecular Formula: C5H8O2
Molecular Weight: 100.12

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, 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# 541-47-9: GQ5425000 LD50/LC50:
CAS# 541-47-9: Draize test, rabbit, eye: 1 mg Severe; Draize test, rabbit, eye: 250 ug/24H Severe; Draize test, rabbit, skin: 100 mg/24H Moderate; Oral, mouse: LD50 = 2580 mg/kg; Oral, rat: LD50 = 3560 mg/kg; Skin, rabbit: LD50 = >3200 mg/kg.
Carcinogenicity:
3,3-Dimethylacrylic Acid - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
 

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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 541-47-9: 1
Canada
CAS# 541-47-9 is listed on Canada's DSL List.
CAS# 541-47-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 541-47-9 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

Spectrum

NMR Spectrum 1H NMR : Predict
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Analysis Methods

Van Den Dool and Kratz RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
HP-101
Retention index
1027.
Temperature Control
Method
temperature ramp
Comments
25. m/0.2 mm/0.2 μm, He, 70. C @ 2. min, 3. K/min, 200. C @ 10. min
Reference
Milos, M.Radonic, A.Gas chromatography mass spectral analysis of free and glycosidically bound volatile compounds from Juniperus oxycedrus L. growing wild in CroatiaFood Chem.2000, 68, 3, 333-338.
Van Den Dool and Kratz RI, non-polar column, custom temperature program
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Column Shape
Capillary
Active Phase(℃)
VF-5MS
Retention index
953.
Temperature Control
Method
custom temperature program
Comments
30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C
Reference
Tret'yakov, K.V.Retention Data. NIST Mass Spectrometry Data Center.NIST Mass Spectrometry Data Center, 2007.
Van Den Dool and Kratz RI, polar column, custom temperature program
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Column Shape
Capillary
Active Phase(℃)
DB-Wax
Retention index
1776.
Temperature Control
Method
custom temperature program
Comments
30. m/0.25 mm/0.25 μm; Program: 20C(30s) => fast => 60C => 4C/min => 220C (20min)
Reference
Cantergiani, E.Brevard, H.Krebs, Y.Feria-Morales, A.Amadò, R.Yeretzian, C.Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defectEur. Food Res. Technol.2001, 212, 6, 648-657.
Normal alkane RI, polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
CP Wax 52 CB
Retention index
1801.
Temperature Control
Method
temperature ramp
Comments
30. m/0.32 mm/0.50 μm, Helium, 40. C @ 2. min, 4. K/min, 230. C @ 15. min
Reference
Birtic, S.Ginies, C.Causse, M.Renard, C.M.G.C.Page, D.Changes in volatiles and glycosides during fruit maturartion of two contrasted tomato (Solanum lycopersicum) linesJ. Agric. Food Chem.2009, 57, 2, 591-598.
Normal alkane RI, polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
DB-Wax
Retention index
1819.
Temperature Control
Method
temperature ramp
Comments
60. m/0.25 mm/0.50 μm, Helium, 40. C @ 5. min, 2. K/min, 210. C @ 70. min
Reference
Moon, J.-K.Shibamoto, T.Role of roasting conditions in the profile of volatile flavor chemicals formed from coffee beansJ. Agric. Food Chem.2009, 57, 13, 5823-5831.

Toxicity

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
3560 mg/kg
Toxic Effects
Details of toxic effects not reported other than lethal dose value--
Reference
Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 28,313,1974
ACUTE TOXICITY DATA
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Type of Test
LD50 - Lethal dose, 50 percent kill
Exposure Route
Oral
Species Observed
Rodent - mouse
Dose/Duration
2580 mg/kg
Toxic Effects
Details of toxic effects not reported other than lethal dose value--
Reference
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 29(4),52,1985
ACUTE TOXICITY DATA
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Type of Test
LD50 - Lethal dose, 50 percent kill
Exposure Route
Administration onto the skin
Species Observed
Rodent - rabbit
Dose/Duration
>3200 mg/kg
Toxic Effects
Details of toxic effects not reported other than lethal dose value--
Reference
Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 28,313,1974

Related Compound Information