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isobutyl formate

Chemical Structure

General Material Information

Preferred name isobutyl formate
Trivial Name Isobutyl formate
Short Description formic acid isobutyl ester
Formula C5 H10 O2
CAS Number 542-55-2
FEMA Number 2197
Flavis Number 9.164
ECHA Number 208-818-1
FDA UNII 6OCL1KXH0Q
Nikkaji Number J1.600D
Beilstein Number 1738888
MDL MFCD00003293
COE Number 502
xLogP3-AA 1.50 (est)
NMR Predictor External link
JECFA Food Flavoring 124 isobutyl formate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 542-55-2 ; ISOBUTYL FORMATE
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
  • 2-methylpropyl formate
  • Formic acid, isobutyl ester
  • NSC 6968
  • Iso-butyl methanoate

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

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Literature & References

2-methylpropyl formate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:542-55-2
Pubchem (cid):10957
Pubchem (sid):134976332
Pherobase:View
Publications by PubMed
Identification of aroma active compounds of cereal coffee brew and its roasted ingredients.
Integrated electromicrobial conversion of CO2 to higher alcohols.
Application of ethyl chloroformate derivatization for solid-phase microextraction-gas chromatography-mass spectrometric determination of bisphenol-A in water and milk samples.
Gas chromatography-mass spectrometry assessment of amines in Port wine and grape juice after fast chloroformate extraction/derivatization.
A fast derivatization procedure for gas chromatographic analysis of perfluorinated organic acids.
[Simultaneous determination of 7 kinds of preservatives and saccharin in foods with HPLC, and identification with LC/MS/MS].
Analysis of polyamines as carbamoyl derivatives in urine and serum by liquid chromatography-tandem mass spectrometry.
Fragmentation pathway for glutamine identification: loss of 73 Da from dimethylformamidine glutamine isobutyl ester.
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.
Simultaneous determination of fatty, dicarboxylic and amino acids based on derivatization with isobutyl chloroformate followed by gas chromatography-positive ion chemical ionization mass spectrometry.
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.
N-hydroxyformamide peptidomimetics as TACE/matrix metalloprotease inhibitors: oral activity via P1' isobutyl substitution.
Unprecedented crystallization and X-ray crystal structure of racemic N(alpha)-(t-butyloxycarbonyl)-L-L-phenylalanine N-methoxy-N-methylamide.
Chloroformates in gas chromatography as general purpose derivatizing agents.
Determination of amino acids in human serum by capillary gas chromatography.
Dipeptide transport in brush-border membrane vesicles (BBMV) prepared from human full-term placentae.
Gas chromatographic amino acid profiling of wine samples for pattern recognition.
Capillary gas chromatographic analysis of protein amino acids as their N(O,S)-isobutoxycarbonyl methyl ester derivatives.
Radiotracer studies of cystic fibrosis transmembrane conductance regulator expressed in Xenopus oocytes.
[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].
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.
Gas chromatographic determination of primary and secondary low-molecular-mass aliphatic amines in urine using derivatization with isobutyl chloroformate.
Evidence for essential histidine and cysteine residues in calcium/calmodulin-sensitive cyclic nucleotide phosphodiesterase.
Coupling of peptides to protein carriers by mixed anhydride procedure.
Optimization of the DTPA mixed-anhydride reaction with antibodies at low concentration.
Sensitivity to isopropyl alcohol.

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
HMDB (The Human Metabolome Database):HMDB31247
FooDB:FDB003276
Export Tariff Code:2915.13.5000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 102.13310241699
Specific gravity @ 25 °C
Pounds per Gallon 7.289 to 7.372
Refractive Index 1.383 to 1.39 @ 20 °C
Melting Point -98.2 to -97°C @ 760 mm Hg
Boiling Point 97 to 99°C @ 760 mm Hg
Boiling Point 28 to 29°C @ 50 mm Hg
Vapor Pressure 40.1 mmHg @ 25 °C
Vapor Density 3.52
Flash Point TCC Value 10 °C TCC
logP (o/w) 1.24 est
Solubility
alcohol Yes
water, 1.02E+04 mg/L @ 25 °C (exp) Yes
water No

Organoleptic Properties

Odor Type: Chemical
sweet, chemical, ethereal, fruity
General comment At 10.00 % in dipropylene glycol. sweet chemical ether fruity
Mosciano, Gerard P&F 14, No. 6, 47, (1989) Sweet, chemical, ethereal and slight fruity
Flavor Type: Rummy
rummy, sweet, fresh, fruity
General comment Rum
Mosciano, Gerard P&F 14, No. 6, 47, (1989) At 10.00 ppm. Slight sweet, fresh, gives lift, fruity

Occurrences

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 11 - Highly flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and 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 36 - Wear suitable protective clothing.
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-rabbit LD50 3064 mg/kg
Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

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 isobutyl formate usage levels up to:
1.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 4.70 (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: -8.20000
beverages(nonalcoholic): -2.20000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -7.10000
fruit ices: -7.10000
gelatins / puddings: -5.00000
granulated sugar: --
gravies: --
hard candy: -19.00000
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 2, Revision 1 (FGE.02) : Branched- and straight-chain aliphatic saturated primary alcohols and related esters of primary alcohols and straight-chain carboxylic acids and one straight-chain aldehyde from chemical groups 1 and 2 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):542-55-2
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :10957
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1128
WGK Germany:2
2-methylpropyl formate
Chemidplus:0000542552
EPA/NOAA CAMEO:hazardous materials
RTECS:LQ8650000 for cas# 542-55-2