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methyl isobutyrate

Chemical Structure

General Material Information

Preferred name methyl isobutyrate
Trivial Name Methyl isobutyrate
Short Description isobutyric acid, methyl ester
Formula C5 H10 O2
CAS Number 547-63-7
FEMA Number 2694
Flavis Number 9.412
ECHA Number 208-929-5
FDA UNII EM286QL922
Nikkaji Number J24.699I
Beilstein Number 1740720
MDL MFCD00008914
COE Number 287
xLogP3-AA 1.20 (est)
NMR Predictor External link
JECFA Food Flavoring 185 methyl isobutyrate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 547-63-7 ; METHYL ISOBUTYRATE
Synonyms
  • iso butyric acid methyl ester
  • iso butyric acid, methyl ester
  • methyl 2-methyl propanoate
  • methyl 2-methyl propionate
  • methyl 2-methylpropanoate
  • methyl 2-methylpropionate
  • methyl iso butyrate
  • methyl isobutanoate
  • nat. methyl isobutyrate
  • methyl isobutyrate natural
  • 2-methyl propanoic acid methyl ester
  • methyl-iso-butyrate
  • methylisobutyrate
  • 2-methylpropanoic acid methyl ester
  • propanoic acid, 2-hydroxy-, methyl ester, (±)-
  • propanoic acid, 2-methyl-, methyl ester
  • Isobutyric acid, methyl ester
  • 2-Methylpropanoic acid methyl ester
  • Methyl 2,2-dimethylacetate
  • NSC 126780
  • 2-Methylpropionic acid methyl ester

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Literature & References

methyl 2-methylpropanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:547-63-7
Pubchem (cid):11039
Pubchem (sid):134977624
Flavornet:547-63-7
Pherobase:View
Publications by Info
Volatile Flavor Components in Bogyojosaeng and Suhong Cultivars of Strawberry (Fragaria ananassa Duch.)
Publications by PubMed
Glass-forming properties of 3-methylbutane-1,2,3-tricarboxylic acid and its mixtures with water and pinonic acid.
Theoretical and kinetic study of the hydrogen atom abstraction reactions of esters with H(O.)2 radicals.
Fragrance material review on (4-methoxyphenyl)methyl isobutyrate.
Reaction rate coefficients of OH radicals and Cl atoms with ethyl propanoate, n-propyl propanoate, methyl 2-methylpropanoate, and ethyl n-butanoate.
Joint experimental and theoretical studies of the mechanism for the gas phase elimination kinetics of methyl 2,2-dimethyl-3-hydroxypropionate.
Palladium-catalyzed alpha-arylation of esters with chloroarenes.
Laser flash photolysis and CIDNP studies of steric effects on coupling rate constants of imidazolidine nitroxide with carbon-centered radicals, methyl isobutyrate-2-yl and tert-butyl propionate-2-yl.
NMR spectroscopy and MALDI-TOF MS characterisation of end-functionalised PVP oligomers prepared with different esters as chain transfer agents.
Palladium-catalyzed alpha-arylation of esters and amides under more neutral conditions.
Parallel synthesis: a new approach for developing analytical internal standards. Application to the analysis of patulin by gas chromatography-mass spectrometry.
Enantioselective catalysis in water: Mukaiyama-aldol condensation promoted by copper complexes of bisoxazolines supported on poly(ethylene glycol).
End-functionalised 1-vinyl-2-pyrrolidinone oligomers bearing lactate functions at one end.
DFT study of the effect of sigma-ligands on the structure of ester enolates in THF, as models of the active center in the anionic polymerization of methyl methacrylate.
Comparison of chemical analysis of residual monomer in a chemical-cured dental acrylic material to an FTIR method.
Larval osmeterial secretions of the swallowtails (Papilio).
Studies on lankacidin-group (T-2636) antibiotics. X. Microbial conversion of lankacidin-group antibiotics.

Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
CHEBI:View
HMDB (The Human Metabolome Database):HMDB31249
FooDB:FDB003279
YMDB (Yeast Metabolome Database):YMDB01748
Export Tariff Code:2915.90.5050
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 102.13310241699
Specific gravity @ 20 °C
Pounds per Gallon 7.406 to 7.439
Refractive Index 1.382 to 1.385 @ 20 °C
Melting Point -85 to -84°C @ 760 mm Hg
Boiling Point 91 to 93°C @ 760 mm Hg
Boiling Point 38 to 39°C @ 100 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 50.41 mmHg @ 25 °C
Vapor Density 3.5
Flash Point TCC Value 3.33 °C TCC
logP (o/w) 1.139 est
Solubility
alcohol Yes
water, 9268 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
fruity, floral, apple, pineapple, ethereal, sweet, tutti frutti
General comment At 10.00 % in dipropylene glycol. fruity floral apple pineapple
Mosciano, Gerard P&F 19, No. 5, 79, (1994) Etherial, diffusive, fruity, sweet and tutti-frutti
Flavor Type: Ethereal
sweet, ethereal, fruity, juicy, juicy fruit
Mosciano, Gerard P&F 19, No. 5, 79, (1994) At 35.00 ppm. Sweet, ethereal, fruity and juicy fruit

Occurrences

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 11 - Highly flammable.
R 38 - Irritating to skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-rat LD50 16000 mg/kg
(Patty, 1982)

Dermal Toxicity:
Not determined
Inhalation Toxicity:
inhalation-mouse LC50 25500 mg/m3/2H
"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 84, 1982.

Safety in use information

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for methyl isobutyrate usage levels up to:
1.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 20.00 (μg/capita/day)
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 3
Click here to view publication 3
average usual ppmaverage maximum ppm
baked goods: 48.00000200.00000
beverages(nonalcoholic): -22.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -38.00000
fruit ices: -38.00000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: 48.00000200.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --

Safety references

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 1, Revision 1 (FGE.01Rev 1): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission
View page or View pdf

Flavouring Group Evaluation 01 Rev2 (FGE.01 Rev2): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):547-63-7
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :11039
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1237
WGK Germany:3
methyl 2-methylpropanoate
Chemidplus:0000547637
RTECS:NQ5425000 for cas# 547-63-7