isobutyl formate

formic acid isobutyl ester

CAS: 542-55-2 C5 H10 O2 MW: 102.13310000 chemical rummy

Identification

Nameisobutyl formate
IUPAC2-methylpropyl formate
CAS Number542-55-2
EINECS208-818-1
FDA UNII6OCL1KXH0Q
Molecular FormulaC5 H10 O2
Molecular Weight102.13310000
MDL NumberMFCD00003293
Nikkaji NumberJ1.600D
Beilstein1738888
CoE Number502

Regulatory

JECFA Food Flavoring124 isobutyl formate
DG SANTE Food Flavourings09.164 isobutyl formate
FEMA Number2197
FDANo longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF)542-55-2 ; ISOBUTYL FORMATE
FDA RegulationFDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION

Physical Properties

Appearance colorless to pale yellow clear liquid (est)
Assay 97.00 to 100.00
Additional Assay Information min 97% isobutyl formate + isobutyl alcohol
Food Chemicals Codex Listed No
Specific Gravity 0.87600 to 0.88600 @ 25.00 °C.
Pounds per Gallon - (est). 7.289 to 7.372
Refractive Index 1.38300 to 1.39000 @ 20.00 °C.
Melting Point -98.20 to -97.00 °C. @ 760.00 mm Hg
Boiling Point 97.00 to 99.00 °C. @ 760.00 mm Hg, 28.00 to 29.00 °C. @ 50.00 mm Hg
Vapor Pressure 40.100000 mmHg @ 25.00 °C.
Vapor Density 3.52 ( Air = 1 )
Flash Point 50.00 °F. TCC ( 10.00 °C. )
logP (o/w) 1.240 (est)
Soluble in alcohol
Insoluble in water
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Cosmetic Information

CosIngcosmetic data
Cosmetic Usesperfuming agents

Organoleptic Properties

Odor Description
at 10.00 % in dipropylene glycol.
Sweet, chemical, ethereal and slight fruity
Fruity, Sweet, Ethereal, Rum
Taste Description
rum
at 10.00 ppm.

Safety Information

Preferred SDSView
European informationMost important hazard(s):
Oral/Parenteral Toxicityoral-rabbit LD50 3064 mg/kg
Dermal ToxicityNot determined
Inhalation ToxicityNot determined

GHS Classification

['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']

Safety in Use

Categoryflavor and fragrance agents
RIFM Fragrance Material Safety AssessmentSearch
Recommendation for isobutyl formate usage levels up to1.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU)4.70 (μg/capita/day)
baked goods-
beverages(nonalcoholic)-
beverages(alcoholic)-
breakfast cereal-
cheese-
chewing gum-
condiments / relishes-
confectionery froastings-
egg products-
fats / oils-
fish products-
frozen dairy-
fruit ices-
gelatins / puddings-
granulated sugar-
gravies-
hard candy-
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-

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For over 25 years

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Potential Uses

FL arrack FR berry FR blackberry FL fruit tropical fruit FR malt FR melon modifier FR mulberry FR pineapple FL plum greengage plum FR plum mirabelle plum FR raspberry FR saffron FR strawberry FL vinegar FL whiskey

Natural Occurrence

apple fruit apple plant beer PMC brandy grape brandy PMC cognac PMC pineapple fruit rum PMC vinegar

Synonyms

iso- butyl formate iso butyl formate natural iso butyl methanoate iso butyl methanote iso- butyl-formate iso butylformate formic acid 2-methyl propyl ester formic acid 2-methylpropyl ester formic acid isobutyl ester formic acid, 2-methylpropyl ester methanoic acid isobutyl ester 2- methyl propyl formate 2- methyl propyl methanoate 2- methyl-1-propanol formate 2- methyl-1-propyl formate 2- methylpropyl formate 2- methylpropyl methanoate tetryl formate PubMed: Identification of aroma active compounds of cereal coffee brew and its roasted ingredients. PubMed: Integrated electromicrobial conversion of CO2 to higher alcohols. PubMed: Application of ethyl chloroformate derivatization for solid-phase microextraction-gas chromatography-mass spectrometric determination of bisphenol-A in water and milk samples. PubMed: Gas chromatography-mass spectrometry assessment of amines in Port wine and grape juice after fast chloroformate extraction/derivatization. PubMed: A fast derivatization procedure for gas chromatographic analysis of perfluorinated organic acids. PubMed: [Simultaneous determination of 7 kinds of preservatives and saccharin in foods with HPLC, and identification with LC/MS/MS]. PubMed: Analysis of polyamines as carbamoyl derivatives in urine and serum by liquid chromatography-tandem mass spectrometry. PubMed: Fragmentation pathway for glutamine identification: loss of 73 Da from dimethylformamidine glutamine isobutyl ester. PubMed: Rapid determination of amino acids in neonatal blood samples based on derivatization with isobutyl chloroformate followed by solid-phase microextraction and gas chromatography/mass spectrometry. PubMed: Simultaneous determination of fatty, dicarboxylic and amino acids based on derivatization with isobutyl chloroformate followed by gas chromatography-positive ion chemical ionization mass spectrometry. PubMed: CYP3A induction by N-hydroxyformamide tumor necrosis factor-alpha converting enzyme/matrix metalloproteinase inhibitors use of a pregname X receptor activation assay and primary hepatocyte culture for assessing induction potential in humans. PubMed: N-hydroxyformamide peptidomimetics as TACE/matrix metalloprotease inhibitors: oral activity via P1' isobutyl substitution. PubMed: Unprecedented crystallization and X-ray crystal structure of racemic N(alpha)-(t-butyloxycarbonyl)-L-L-phenylalanine N-methoxy-N-methylamide. PubMed: Chloroformates in gas chromatography as general purpose derivatizing agents. PubMed: Determination of amino acids in human serum by capillary gas chromatography. PubMed: Dipeptide transport in brush-border membrane vesicles (BBMV) prepared from human full-term placentae. PubMed: Gas chromatographic amino acid profiling of wine samples for pattern recognition. PubMed: Capillary gas chromatographic analysis of protein amino acids as their N(O,S)-isobutoxycarbonyl methyl ester derivatives. PubMed: Radiotracer studies of cystic fibrosis transmembrane conductance regulator expressed in Xenopus oocytes. PubMed: [Synthesis of new fragments of VP1 protein fragments from foot and mouth disease virus type A22. Synthesis of fragments 134-139, 134-145, 140-145, 150-155, and 150-159]. PubMed: Analysis of amino acids by gas chromatography-flame ionization detection and gas chromatography-mass spectrometry: simultaneous derivatization of functional groups by an aqueous-phase chloroformate-mediated reaction. PubMed: Gas chromatographic determination of primary and secondary low-molecular-mass aliphatic amines in urine using derivatization with isobutyl chloroformate. PubMed: Evidence for essential histidine and cysteine residues in calcium/calmodulin-sensitive cyclic nucleotide phosphodiesterase. PubMed: Coupling of peptides to protein carriers by mixed anhydride procedure. PubMed: Optimization of the DTPA mixed-anhydride reaction with antibodies at low concentration. PubMed: Sensitivity to isopropyl alcohol.