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cinnamyl isobutyrate

General Material Information

Preferred name cinnamyl isobutyrate
Trivial Name 3-phenylprop-2-enyl 2-methylpropanoate
Short Description 3-phenyl-2-propen-1-yl isobutyrate
Formula C13 H16 O2
CAS Number 103-59-3
CAS Number 110682-09-2
FEMA Number 2297
Flavis Number 9.47
ECHA Number 203-126-6
FDA UNII C286CMK03D
Beilstein Number 3130772
MDL MFCD00048316
COE Number 496
xLogP3-AA 3.30 (est)
NMR Predictor External link
JECFA Food Flavoring 653 cinnamyl isobutyrate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 103-59-3 ; CINNAMYL ISOBUTYRATE
Synonyms
  • iso butyric acid cinnamyl ester
  • cinnamyl 2-methyl propanoate
  • cinnamyl iso butyrate
  • cinnamyl isobutyrate FCC
  • cinnamyl isobutyrate natural
  • cinnamyl-iso-butyrate FCC
  • 2-methyl propanoic acid 3-phenyl-2-propenyl ester
  • 3-phenyl-2-propen-1-yl 2-methyl propanoate
  • 3-phenyl-2-propen-1-yl isobutyrate
  • 3-phenylprop-2-en-1-yl 2-methylpropanoate
  • 3-phenylprop-2-enyl 2-methylpropanoate
  • propanoic acid, 2-methyl-, 3-phenyl-2-propen-1-yl ester

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
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB41317
FooDB:FDB021236
Export Tariff Code:2915.60.0000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex Yes
Molecular weight 204.26892089844
Specific gravity @ 25 °C
Pounds per Gallon 8.371 to 8.396
Refractive Index 1.523 to 1.528 @ 20 °C
Boiling Point 295 to 297°C @ 760 mm Hg
Acid Value 3 max KOH/g
Vapor Pressure 0.002 mmHg @ 20 °C
Vapor Density 7
Flash Point TCC Value 100 °C TCC
logP (o/w) 3.504 est
Solubility
alcohol Yes
water, 25.75 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
sweet, fruity, almond, spicy, cinnamyl, tropical, pineapple, floral
Odor strength medium
Substantivity 188 hour(s) at 100.00 %
Luebke, William tgsc, (1986) At 100.00 %. sweet fruity almond spicy cinnamyl tropical
Mosciano, Gerard P&F 15, No. 3, 51, (1990) Sweet, fruity, pineapple, spicy, slightly floral
Flavor Type: Fruity
fruity, sweet, pineapple, waxy, spicy
Mosciano, Gerard P&F 15, No. 3, 51, (1990) At 25.00 ppm. Fruity, sweet, pineapple, with waxy and spicy nuances
General comment SWEET, REMINISCENT APPLE AND BANANA

Potential Uses

Applications
Odor purposes Apple, Crabapple, Apricot, Balsam, Banana, Cranberry, Grape, Melon, Pineapple, Plum, Quince, Strawberry, Tobacco, Valerian, Wisteria
Flavoring purposes Valerian
Cosmetic purposes Perfuming agents

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36/38 - Irritating to skin and eyes.
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 36/39 - Wear suitable clothing and eye/face protection.
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:
4 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 523, 1979.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 523, 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
maximum skin levels for fine fragrances:
0.0200 % and are based on the assumption that the fragrance mixture is used at 20% in a consumer product (IFRA Use Level Survey).(IFRA, 2001)
Recommendation for cinnamyl isobutyrate usage levels up to:
3.0000 % in the fragrance concentrate.
use level in formulae for use in cosmetics:
0.0190 %
Dermal Systemic Exposure in Cosmetic Products:
0.0005 mg/kg/day (IFRA, 2001)
Maximised Survey-derived Daily Intakes (MSDI-EU): 11.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 22.00 (μg/capita/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: -8.50000
beverages(nonalcoholic): -1.50000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: -140.00000
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -5.00000
fruit ices: -5.00000
gelatins / puddings: 0.020001.20000
granulated sugar: --
gravies: --
hard candy: -7.70000
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 214: alpha,beta-Unsaturated aldehydes and precursors from chemical subgroup 3.1 of FGE.19: Cinnamyl derivatives[1]
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 68 (FGE.68): Consideration of cinnamyl alcohol and related flavouring agents evaluated by JECFA (55th meeting) evaluated by EFSA in FGE.15Rev1 (2008)
View page or View pdf

Safety and efficacy of aryl-substituted primary alcohol, aldehyde, acid, ester and acetal derivatives belonging to chemical group 22 when used as flavourings for all animal species
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):103-59-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7663
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
3-phenylprop-2-enyl 2-methylpropanoate
Chemidplus:0000103593
RTECS:NQ4558000 for cas# 103-59-3
[(E)-3-phenylprop-2-enyl] 2-methylpropanoate
Chemidplus:000103593