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isobutyl acetate

Chemical Structure

General Material Information

Preferred name isobutyl acetate
Trivial Name Isobutyl acetate
Short Description acetic acid, isobutyl ester
Formula C6 H12 O2
CAS Number 110-19-0
FEMA Number 2175
Flavis Number 9.005
ECHA Number 203-745-1
FDA UNII 7CR47FO6LF
Nikkaji Number J1.972K
Beilstein Number 1741909
MDL MFCD00008932
COE Number 195
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 137 isobutyl acetate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 110-19-0 ; ISOBUTYL ACETATE
Synonyms
  • acetic acid 2-methyl propyl ester
  • acetic acid isobutyl ester
  • acetic acid isobutylester
  • acetic acid, 2-methylpropyl ester
  • acetic acid, isobutyl ester
  • nat.iso butyl acetate
  • iso butyl acetate (natural)
  • iso butyl acetate FCC
  • iso butyl acetate FCC natural
  • iso butyl acetate natural
  • iso butyl ethanoate
  • iso butylacetate
  • 2-methyl propyl acetate
  • 2-methyl propyl ethanoate
  • beta- methyl propyl ethanoate
  • 2-methyl-1-propyl acetate
  • 2-methylpropyl acetate
  • 2-methylpropyl ester of acetic acid
  • 2-methylpropyl ethanoate
  • 2-methylpropyl acetate
  • β-Methylpropyl ethanoate
  • NSC 8035

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

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Literature & References

2-methylpropyl acetate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:110-19-0
Pubchem (cid):8038
Pubchem (sid):134974179
Flavornet:110-19-0
Pherobase:View
Publications by Info
Volatile Flavor Components in Bogyojosaeng and Suhong Cultivars of Strawberry (Fragaria ananassa Duch.)
Publications by PubMed
In vitro determination of volatile compound development during starter culture-controlled fermentation of Cucurbitaceae cotyledons.
Studies on volatile organic compounds of some truffles and false truffles.
Expanding ester biosynthesis in Escherichia coli.
Measuring real-time concentration trends of individual VOC in an elementary school using a sub-ppb detection μGC and a single GC-MS analysis.
Furry pet allergens, fungal DNA and microbial volatile organic compounds (MVOCs) in the commercial aircraft cabin environment.
Metabolic responses of Saccharomyces cerevisiae to valine and ammonium pulses during four-stage continuous wine fermentations.
Influence of processing on the volatile profile of strawberry spreads made with isomaltulose.
In-line reaction monitoring of entacapone synthesis by Raman spectroscopy and multivariate analysis.
A comparison of laboratory and pilot-scale fermentations in winemaking conditions.
A new irreversible enzyme-aided esterification method in organic solvents.
The effect of inhaling thinner and/or cigarette smoke on rat kidneys.
Paint thinner exposure inhibits testosterone synthesis and secretion in a reversible manner in the rat.
Influence of volatile compounds produced by yeasts predominant during processing of Coffea arabica in East Africa on growth and ochratoxin A (OTA) production by Aspergillus ochraceus.
Vapor-phase analysis of isobutyl acetate, isopropyl acetate, n-propyl acetate and their respective alcohols using solid-phase microextraction-gas chromatography with a mass selective detector.
Production of volatile organic sulfur compounds (VOSCs) by basidiomycetous yeasts.
A study on volatile organic compounds (VOCs) produced by tropical ascomycetous yeasts.
Expression levels of the yeast alcohol acetyltransferase genes ATF1, Lg-ATF1, and ATF2 control the formation of a broad range of volatile esters.
Effect of wild strains of Lactococcus lactis on the volatile profile and the sensory characteristics of ewes' raw milk cheese.
Aromatic profile of aqueous banana essence and banana fruit by gas chromatography-mass spectrometry (GC-MS) and gas chromatography-olfactometry (GC-O).
Integrated bioprocess for enhanced production of natural flavors and fragrances by Ceratocystis moniliformis.
Purification and characterization of isoamyl acetate-hydrolyzing esterase encoded by the IAH1 gene of Saccharomyces cerevisiae from a recombinant Escherichia coli.
Examining the noncompetitive antagonist-binding site in the ion channel of the nicotinic acetylcholine receptor in the resting state.
Gas chromatographic determination of volatile congeners in spirit drinks: interlaboratory study.
Application of tryptamine as a derivatizing agent for the determination of airborne isocyanates. Part 7. Selection of impinger solvents and the evaluation against dimethyl sulfoxide used in US NIOSH Regulatory Method 5522.
Serum proteins of rats exposed to organic solvents examined by horizontal two-dimensional electrophoresis with an immobilized pH gradient in the first dimension.
Contaminant breakthrough: a theoretical study of charcoal sampling tubes.
Preparation of spherically agglomerated crystals of aminophylline.
Nasal symptoms and histopathology in a group of spray-painters.
STUDIES ON ENZYME ACTION : XXXV. LIPASE ACTIONS OF EXTRACTS OF TISSUES OF RABBITS AT DIFFERENT AGES.

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
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB31246
FooDB:FDB003275
YMDB (Yeast Metabolome Database):YMDB00572
Export Tariff Code:2915.34.0000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
Formulations/Preparations:
•grades: technical; solvent; perfume; fcc food chemicals codex. •grade or purity: 95-99+%

PhysChem Properties

Material listed in food chemical codex Yes
Molecular weight 116.16004180908
Specific gravity @ 25 °C
Pounds per Gallon 7.173 to 7.248
Refractive Index 1.389 to 1.392 @ 20 °C
Melting Point -99 to -98°C @ 760 mm Hg
Boiling Point 45 to 46°C @ 50 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 17.8 mmHg @ 25 °C
Vapor Density 4
Flash Point TCC Value 15.56 °C TCC
logP (o/w) 1.78
Solubility
alcohol Yes
fixed oils Yes
propylene glycol Yes
water, 6300 mg/L @ 25 °C (exp) Yes
water No

Organoleptic Properties

Odor Type: Fruity
sweet, fruity, ethereal, banana, tropical, apple
Odor strength medium , recommend smelling in a 10.00 % solution or less
Substantivity < 4 hour(s) at 100.00 %
Luebke, William tgsc, (1983) At 10.00 % in dipropylene glycol. sweet fruity ethereal banana tropical
Mosciano, Gerard P&F 15, No. 6, 35, (1990) Sweet, fruity, etherial with an apple banana nuance
Flavor Type: Fruity
sweet, fruity, banana, tutti frutti
Mosciano, Gerard P&F 15, No. 6, 35, (1990) At 30.00 ppm. Sweet fruity with a banana tutti frutti note
Useful in: fruity red, fruity yellow, fruity tropical, fruity others, alcoholics. Sweet, estery, fruity, banana-like
General comment Diffusive fruity, resembling rum; banana-like on dilution

Occurrences

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 11 - Highly flammable.
R 66 - Repeated exposure may cause skin dryness or cracking.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 23 - Do not breath vapour.
S 25 - Avoid contact with eyes.
S 29 - Do not empty into drains.
S 33 - Take precautionary measures against static discharge.
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.
Human Experience:
2 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 1763 mg/kg
Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.

oral-rat LD50 > 13400 mg/kg
(Smyth et al., 1962)

oral-rabbit LD50 4763 mg/kg
Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.

oral-rat LD50 13400 mg/kg
Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 8, 1974.

Dermal Toxicity:
skin-rabbit LD50 > 17400 mg/kg
Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 8, 1974.

Inhalation Toxicity:
inhalation-rat LCLo 8000 ppm/4H
American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.

Safety in use information

Category:
cosmetic, 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 acetate usage levels up to:
5.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 1200.00 (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: -35.00000
beverages(nonalcoholic): -11.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: -860.00000
condiments / relishes: --
confectionery froastings: -5.50000
egg products: --
fats / oils: --
fish products: --
frozen dairy: -16.00000
fruit ices: -16.00000
gelatins / puddings: -170.00000
granulated sugar: --
gravies: --
hard candy: -36.00000
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

Risk Assessment of Food Contact Materials
View page or View pdf

EPI System: View
NIOSH International Chemical Safety Cards:search
NIOSH Pocket Guide:search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):110-19-0
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :8038
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1213
WGK Germany:1
2-methylpropyl acetate
Chemidplus:0000110190
EPA/NOAA CAMEO:hazardous materials
RTECS:110-19-0