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isobutyl angelate

Chemical Structure

General Material Information

Preferred name isobutyl angelate
Trivial Name Isobutyl angelate
Short Description angelic acid, isobutyl ester
Formula C9 H16 O2
CAS Number 7779-81-9
FEMA Number 2180
Flavis Number 9.408
ECHA Number 231-941-7
FDA UNII 7OR98SJS39
Nikkaji Number J68.564J
MDL MFCD00063646
COE Number 247
NMR Predictor External link
JECFA Food Flavoring 1213 isobutyl angelate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 7779-81-9 ; ISOBUTYL ANGELATE
Synonyms
  • angelic acid isobutyl ester
  • angelic acid, isobutyl ester
  • 2-butenoic acid, 2-methyl-, 2-methylpropyl ester, (2Z)-
  • 2-butenoic acid, 2-methyl-, 2-methylpropyl ester, (Z)-
  • iso butyl (2Z)-2-methyl-2-butenoate
  • iso butyl (2Z)-2-methylbut-2-enoate
  • iso butyl (Z)-2-methyl-2-butenoate
  • (Z)-iso butyl 2-methyl crotonoate
  • iso butyl 2-methyl isocrotonate
  • 2-butyl 2-methylbut-2(cis)-enoate
  • iso butyl 2-methylcrotonoate, (Z)-
  • iso butyl angelate 70
  • iso butyl angelate 95
  • iso butyl cis-2-methyl-2-butenoate
  • crotonic acid, 2-methyl-, isobutyl ester, (Z)-
  • 2-methyl propyl (Z)-2-methyl-2-butenoate
  • methyl propyl 2-methyl isocrotonate
  • (Z)-2-methyl propyl 2-methyl-2-butenoate
  • (Z)-2-methyl-2-butenoic acid 2-methyl propyl ester
  • 2-methylpropyl (Z)-2-methylbut-2-enoate
  • 2-methylpropyl 2-methyl-2-butenoate, (Z)-
  • 2-methylpropyl angelate
  • 2-methylpropyl (Z)-2-methylbut-2-enoate
  • 2-Butenoic acid, 2-methyl-, 2-methylpropyl ester, (2Z)-
  • 2-Butenoic acid, 2-methyl-, 2-methylpropyl ester, (Z)-
  • Isobutyl cis-2-methyl-2-butenoate
  • (Z)-Isobutyl 2-methylbut-2-enoate
  • 2-Methylpropyl angelate

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
HMDB (The Human Metabolome Database):HMDB37629
FooDB:FDB016743
Export Tariff Code:2916.19
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 156.22491455078
Specific gravity @ 25 °C
Pounds per Gallon 7.273 to 7.322
Refractive Index 1.438 to 1.446 @ 20 °C
Boiling Point 176 to 177°C @ 760 mm Hg
Vapor Pressure 0.617 mmHg @ 25 °C
Flash Point TCC Value 60 °C TCC
logP (o/w) 3.279 est
Solubility
alcohol Yes
water, very slightly Yes
water, 164.4 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Spicy
herbal, green, spicy, cooling, woody, caraway, celery, sweet, weedy
General comment At 100.00 %. herbal green spicy cooling woody caraway celery sweet
Mosciano, Gerard P&F 16, No. 1, 31, (1991) Spicy, green and weedy
Flavor Type: Green
green, sweet, spicy
Mosciano, Gerard P&F 16, No. 1, 31, (1991) At 10.00 ppm. Green, sweet and spicy

Occurrences

Potential Uses

Applications
Odor purposes Caraway seed, Chamomile, Dill weed, Pepper, Spearmint, Spice, Tobacco
Flavoring purposes Caraway seed, Dill weed
Cosmetic purposes Perfuming agents

Safety Information

Safety information

Preferred SDS: View
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 angelate usage levels up to:
1.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.12 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.10 (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: 3
Click here to view publication 3
average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): -1.50000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: 3.00000100.00000
egg products: --
fats / oils: --
fish products: --
frozen dairy: -1.50000
fruit ices: -1.50000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -5.00000
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 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):7779-81-9
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :5367807
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3272
WGK Germany:3
2-methylpropyl (Z)-2-methylbut-2-enoate
Chemidplus:0007779819