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isobutyl butyrate

Chemical Structure

General Material Information

Preferred name isobutyl butyrate
Trivial Name Isobutyl butyrate
Short Description butanoic acid, isobutyl ester
Formula C8 H16 O2
CAS Number 539-90-2
FEMA Number 2187
Flavis Number 9.043
ECHA Number 208-729-8
FDA UNII 827NDQ0P0W
Nikkaji Number J2.632H
Beilstein Number 1747322
MDL MFCD00027134
COE Number 269
xLogP3-AA 2.30 (est)
NMR Predictor External link
JECFA Food Flavoring 158 isobutyl butyrate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 539-90-2 ; ISOBUTYL BUTYRATE
Synonyms
  • butanoic acid 2-methyl propyl ester
  • butanoic acid 2-methylpropyl ester
  • butanoic acid isobutyl ester
  • butanoic acid, 2-methylpropyl ester
  • butanoic acid, isobutyl ester
  • iso butyl butanoate
  • nat.iso butyl butyrate
  • iso butyl butyrate (natural)
  • iso butyl butyrate FCC
  • iso butyl butyrate FCC natural
  • iso butyl butyrate natural
  • iso butyl butyrate naturel
  • iso butyl N-butyrate
  • iso- butyl-butyrate FCC
  • butyric acid isobutyl ester
  • butyric acid, isobutyl ester
  • 2-methyl propyl butanoate
  • 2-methyl propyl butyrate
  • 2-methyl-1-propyl butyrate
  • 2-methylpropyl butanoate
  • 2-methylpropyl butyrate
  • 2-methylpropyl butanoate
  • 2-Methylpropyl butyrate
  • Isobutyl n-butyrate
  • Isobutyl butanoate
  • NSC 406938

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

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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):HMDB34161
FooDB:FDB012447
Export Tariff Code:2915.60.5000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex Yes
Molecular weight 144.21391296387
Specific gravity @ 25 °C
Pounds per Gallon 7.139 to 7.181
Refractive Index 1.402 to 1.405 @ 20 °C
Boiling Point 79 to 80°C @ 50 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 2.906 mmHg @ 25 °C
Vapor Density 4.9
Flash Point TCC Value 45.56 °C TCC
logP (o/w) 2.76
Solubility
alcohol Yes
fixed oils Yes
water, 356.7 mg/L @ 25 °C (est) Yes
glycerin No

Organoleptic Properties

Odor Type: Fruity
sweet, fruity, pineapple, tutti frutti, rummy, cherry, apple, fruit overripe fruit, bubble gum, candy, berry, ripe
Odor strength medium
Substantivity < 4 hour(s) at 100.00 %
Luebke, William tgsc, (2017) At 100.00 %. sweet fruity pineapple tutti frutti rum cherry apple overripe fruit bubble gum
Mosciano, Gerard P&F 19, No. 4, 45, (1994) Sweet, fruity, candy, berry, cherry, tutti frutti, over ripe and bubble gum-like
Flavor Type: Fruity
sweet, fruity, pineapple, apple, rummy, bubble gum, tutti frutti, fruit overripe fruit, fruit tropical fruit
Luebke, William tgsc, (2017) Sweet fruity pineapple apple rummy bubble gum tutti frutti overripe fruit tropical fruit
Mosciano, Gerard P&F 19, No. 4, 45, (1994) At 20.00 ppm. Sweet, fruity, pineapple, apple, bubble gum and tutti frutti

Occurrences

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi N - Irritant, Dangerous for the environment.
R 10 - Flammable.
R 50/53 - Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 27 - Take off immediately all contaminated clothing.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
S 60 - This material and its container must be disposed of as hazardous waste.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
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:
12 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 > 5000 mg/kg
(Moreno,1975b)

oral-rabbit LD50 9520 mg/kg
(Munch, 1972)

oral-rabbit LD50 9520 mg/kg
Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.

oral-rat LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 833, 1979.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 833, 1979.

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 butyrate usage levels up to:
12.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 47.00 (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: -24.00000
beverages(nonalcoholic): -8.30000
beverages(alcoholic): -2.00000
breakfast cereal: --
cheese: --
chewing gum: -2000.00000
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -16.00000
fruit ices: -16.00000
gelatins / puddings: -14.00000
granulated sugar: --
gravies: --
hard candy: -25.00000
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):539-90-2
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :10885
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3272
WGK Germany:2
2-methylpropyl butanoate
Chemidplus:0000539902
RTECS:ET5020000 for cas# 539-90-2