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isobutyl 2-butenoate

Chemical Structure

General Material Information

Preferred name isobutyl 2-butenoate
Trivial Name Isobutyl crotonate
Short Description isobutyl crotonate
Formula C8 H14 O2
CAS Number 589-66-2
FEMA Number 3432
Flavis Number 9.273
ECHA Number 209-658-5
FDA UNII Search
MDL MFCD00036651
COE Number 10706
xLogP3-AA 2.30 (est)
NMR Predictor External link
JECFA Food Flavoring 1206 isobutyl 2-butenoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 589-66-2 ; ISOBUTYL 2-BUTENOATE
Synonyms
  • 2-butenoic acid 2-methyl propyl ester
  • 2-butenoic acid 2-methylpropyl ester
  • 2-butenoic acid, 2-methylpropyl ester
  • iso butyl 2-butenoate (crotonate)
  • iso butyl but-2-enoate
  • iso butyl crotonate
  • iso butyl-2-butenoate
  • iso- butyl-crotonate FCC
  • crotonic acid isobutyl ester
  • 2-methyl propyl 2-butenoate
  • 2-methyl propyl crotonate
  • 2-methylpropyl but-2-enoate
  • 2-methylpropyl but-2-enoate
  • 2-Butenoic acid, 2-methylpropyl ester
  • Crotonic acid, isobutyl ester
  • Isobutyl crotonate
  • 2-Methylpropyl crotonate
  • 2-Butenoic acid 2-methylpropyl ester

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

Google Scholar Start search
Google Books Start search
Google Patents Start search
Perfumer & Flavorists Start search
EU Patents Start search
PubMeb Start search
NCBI Start search

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):HMDB36212
FooDB:FDB015070
Export Tariff Code:2916.19.5000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex Yes
Molecular weight 142.19798278809
Specific gravity @ 25 °C
Pounds per Gallon 7.347 to 7.414
Specific gravity @ 25 °C
Pounds per Gallon 7.322 to 7.489
Refractive Index 1.426 to 1.43 @ 20 °C
Vapor Pressure 1.788 mmHg @ 25 °C
Vapor Density 4.6
Flash Point TCC Value 55 °C TCC
logP (o/w) 2.669 est
Solubility
alcohol Yes
fixed oils Yes
propylene glycol Yes
water, slightly Yes
water, 555.2 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
fruity, dry, tropical, rummy, ripe, green, pear, caramellic, woody, brown, alcoholic, cognac
Odor strength medium
Substantivity 137 hour(s) at 100.00 %
Luebke, William tgsc, (1996) At 100.00 %. fruity dry tropical rummy ripe green pear (caramellic is the long drydown)
Mosciano, Gerard P&F 20, No. 6, 49, (1995) Woody, fruity, brown, ripe and alcoholic-like with cognac and rum nuances
Flavor Type: Green
sweet, green, chemical, alcoholic, licorice, tropical, fruity
Mosciano, Gerard P&F 20, No. 6, 49, (1995) Sweet, green, chemical and alcoholic-like with licorice, tropical and fruity nuances
Sweet, fruity candy notes for all types of fruit flavors, especially pineapple and other tropical fruits. Sweet, fruity, tropical, candy pineapple

Occurrences

Potential Uses

Applications
Odor purposes Apple, Banana, Blueberry, Cognac, Fruit, Grape, Honey, Licorice, Pineapple, Plum, Saffron
Flavoring purposes Fruit tropical fruit

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
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:
Not determined
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 2-butenoate usage levels up to:
5.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.46 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 45.00 (μg/capita/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
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: 8
Click here to view publication 8
average usual ppmaverage maximum ppm
baked goods: -5.00000
beverages(nonalcoholic): -3.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: -25.00000
condiments / relishes: --
confectionery froastings: -8.00000
egg products: --
fats / oils: --
fish products: --
frozen dairy: -3.00000
fruit ices: -3.00000
gelatins / puddings: -3.00000
granulated sugar: --
gravies: --
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: -3.00000
meat products: --
milk products: -3.00000
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 72 (FGE.72): Consideration of aliphatic, branched-chain saturated and unsaturated alcohols, aldehydes, acids, and related esters evaluated by the JECFA (61st meeting) structurally related to branched- and straight-chain unsaturated carboxylic acids. Esters of these and straight-chain aliphatic saturated alcohols evaluated by EFSA in FGE.05Rev2 (2010)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 72, Revision 1 (FGE.72Rev1): Consideration of aliphatic, branched-chain saturated and unsaturated alcohols, aldehydes, acids, and related esters evaluated by the JECFA (61st meeting) structurally related to branched- and straight-chain unsaturated carboxylic acids, esters of these and straight-chain aliphatic saturated alcohols evaluated by EFSA in FGE.05Rev2
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 72, Revision 2 (FGE.72Rev2): consideration of aliphatic, branched-chain saturated and unsaturated alcohols, aldehydes, acids and related esters evaluated by JECFA (61st, 68th and 69th meetings) and structurally related to flavouring substances in FGE.05Rev3
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):589-66-2
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :61135
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3272
WGK Germany:3
2-methylpropyl but-2-enoate
Chemidplus:0000589662