isobutyric acid
CAS No.: 79-31-2 Formula: C4H8O2 Molecular Weight: 88.10510
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isobutyric acid

CAS No.: 79-31-2 Formula: C4H8O2 Molecular Weight: 88.10510
Suppliers: All (53) China Suppliers (53) Price Available (11) Contractor (5)

Description

Isobutyric acid, also known as 2-methylpropanoic acid, is a carboxylic acid with structural formula (CH3)2-CH-COOH.
It is found in the free state in carobs (Ceratonia siliqua), in vanilla and in the root of Arnica dulcis, and as an ethyl ester in croton oil.
Isobutyric acid is an isomer of n-butyric acid; they have the same chemical formula C4H8O2 but a different structure.

Basic Info

Chemical Name isobutyric acid
Synonyms

Isobutyric acid; Propanoic acid, 2-methyl-;

CAS No. 79-31-2
Molecular Formula C4H8O2
Molecular Weight 88.10510
PSA 37.30000
LogP 0.72700

Properties

Appearance & Physical State COLOURLESS LIQUID , WITH CHARACTERISTIC ODOUR
Density 0.948
Boiling Point 153-154ºC
Melting Point -47ºC
Flash Point 59ºC
Refractive Index 1.392-1.394
Water Solubility 210 g/L (20 ºC)
Vapor Density 3.04 (vs air)
Vapor Pressure 1.5 mm Hg ( 20 °C)

Safety Info

RTECS NQ4375000
Hazard Class 3
Safety Statements 23-36/37/39
HS Code 2915600000
WGK Germany 1
Packing Group III
RIDADR UN 2529
Risk Statements R21/22
Hazard Codes Xn
Hazard Declaration H226; H302; H311; H314
Caution Statement P210; P260; P280; P303 + P361 + P353; P305 + P351 + P338; P370 + P378
Signal Word Danger
Symbol GHS02, GHS05, GHS06
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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 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name isobutyric acid

1.2 Other means of identification

Product number -
Other names Isobutyric 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

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

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

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

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

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

Storage

none

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
isobutyric acid isobutyric acid 79-31-2 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

Fresh air, rest. Refer for medical attention.

In case of skin contact

Remove contaminated clothes. Rinse skin with plenty of water or shower.

In case of eye contact

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

If swallowed

Give one or two glasses of water to drink. Do NOT induce vomiting. Refer for medical attention .

4.2 Most important symptoms/effects, acute and delayed

Inhalation causes irritation of nose and throat. Ingestion causes irritation of mouth and stomach. Contact with eyes or skin causes irritation. (USCG, 1999)

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

/SRP:/ Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR as necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Organic acids and related compounds/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Extinguish with dry chemical, alcohol foam, or carbon dioxide.

5.2 Specific hazards arising from the chemical

Excerpt from ERG Guide 132 [Flammable Liquids - Corrosive]: Flammable/combustible material. May be 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 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

Remove all ignition sources. Collect leaking and spilled liquid in covered containers as far as possible. Wash away remainder with plenty of water.

6.3 Methods and materials for containment and cleaning up

Environmental considerations: Land spill: Dig a pit, pond, lagoon, holding area to contain liquid or solid material. Dike surface flow using soil, sand bags, foamed polyurethane, or foamed concrete. Absorb bulk liquid with fly ash or cement powder. Neutralize with agricultural lime (CaO), crushedd limestone (CaCO3) or sodium bicarbonate (NaHCO3). /SRP: If time permits, pits, ponds, lagoons, soak holes, or holding areas should be contained with a flexible impermeable membrane liner./

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

Fireproof. Separated from strong bases and food and feedstuffs.

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 COLOURLESS LIQUID , WITH CHARACTERISTIC ODOUR
Colour Colorless liquid
Odour Pungent odor like that of butyric acid, but not as unpleasant
Melting point/ freezing point -47ºC
Boiling point or initial boiling point and boiling range 153-154°C(lit.)
Flammability Flammable. Gives off irritating or toxic fumes (or gases) in a fire.
Lower and upper explosion limit / flammability limit Lower flammable limit: 2.0% by volume, Upper flammable limit: 9.2% by volume
Flash point 55°C
Auto-ignition temperature 440°C
Decomposition temperature no data available
pH no data available
Kinematic viscosity 1.126 mPa.s
Solubility In water:210 g/L (20 ºC)
Partition coefficient n-octanol/water (log value) no data available
Vapour pressure 1.5 mm Hg ( 20 °C)
Density and/or relative density 0.95g/mLat 25°C(lit.)
Relative vapour density 3.04 (vs air)
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Stable during transport.

10.3 Possibility of hazardous reactions

/2-Methylpropanoic acid/ is combustible.The vapour is heavier than air.ISOBUTYRIC ACID corrodes aluminum and other metals. Flammable hydrogen gas may accumulate in enclosed spaces in which this reaction has taken place (USCG, 1999).

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

2-Methylpropanoic acid can react with oxidizing materials.

10.6 Hazardous decomposition products

When heated to decomposition it emits acrid smoke and fumes.

11.Toxicological information

Acute toxicity

  • Oral: LD50 Rat oral 2518 mg/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: LC50 /Oncorhynchus mykiss/ (Rainbow trout) 286 mg/L/96 hr, static /Purity 99.4%
  • Toxicity to daphnia and other aquatic invertebrates: EC50; Species: Daphnia magna (Water flea); Conditions: freshwater, pH 8; Concentration: 1000 mg/L for 24 hr; Effect: behavior, equilibrium /Conditions of bioassay not specified in source examined
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

ANAEROBIC: Isobutyric acid is reported to be susceptible to anaerobic biodegradation(1). Under anaerobic conditions, isobutyric acid was metabolized by an enriched acetate culture cross acclimated with isobutyric acid at a rate of 250 mg/L following a 3 day lag period(2).

12.3 Bioaccumulative potential

An estimated BCF of 3 was calculated in fish for isobutyric acid(SRC), using a log Kow of 0.94(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(SRC).

12.4 Mobility in soil

The Koc of isobutyric acid is estimated as 77(SRC), using a log Kow of 0.94(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that isobutyric acid is expected to have high mobility in soil. The pKa of isobutyric acid is 4.84(4), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).

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: UN2529 IMDG: UN2529 IATA: UN2529

14.2 UN Proper Shipping Name

ADR/RID: ISOBUTYRIC ACID
IMDG: ISOBUTYRIC ACID
IATA: ISOBUTYRIC ACID

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
isobutyric acid isobutyric acid 79-31-2 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 17, 2017
Revision Date Aug 17, 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 Expand
1H NMR : 90 MHz in CDCl3Expand

NMR Spectrum 1H NMR : 90 MHz in CDCl3

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C4 H8 O2 0.05 ml : 0.5 ml CDCl3
isobutyric acid

Assign. Shift(ppm)
A 11.88
B 2.58
C 1.204

IR : liquid filmExpand
Mass Expand
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