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phenethyl isovalerate

Chemical Structure

General Material Information

Preferred name phenethyl isovalerate
Trivial Name Phenylethyl isovalerate
Short Description isovaleric acid, phenethyl ester
Formula C13 H18 O2
CAS Number 140-26-1
FEMA Number 2871
Flavis Number 9.466
ECHA Number 205-406-3
FDA UNII K86JE60K0L
Nikkaji Number J94.653B
Beilstein Number 2504902
MDL MFCD00044322
COE Number 461
NMR Predictor External link
JECFA Food Flavoring 994 phenethyl isovalerate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 140-26-1 ; PHENETHYL ISOVALERATE
Synonyms
  • benzyl carbinyl 3-methyl butanoate
  • benzyl carbinyl isopentanoate
  • benzyl carbinyl isovalerate
  • benzyl carbinyl isovalerianate
  • benzylcarbinyl 3-methylbutanoaote
  • benzylcarbinyl 3-methylbutanoate
  • benzylcarbinyl isopentanoate
  • benzylcarbinyl isovalerate
  • butanoic acid, 3-methyl-, 2-phenylethyl ester
  • butyric acid, 3-methyl-, phenethyl ester
  • 3-methyl butanoic acid 2-phenethyl ester
  • 3-methyl butanoic acid 2-phenyl ethyl ester
  • 3-methylbutanoic acid 2-phenylethyl ester
  • phenethyl 3-methyl butanoate
  • phenethyl 3-methyl butyrate
  • phenethyl 3-methylbutyrate
  • phenethyl isopentanoate
  • phenethyl isovalerate natural
  • phenethyl isovalerianate
  • phenyl ethyl 3-methyl butanoate
  • 2-phenyl ethyl 3-methyl butanoate
  • 2-phenyl ethyl 3-methyl butyrate
  • phenyl ethyl iso valerate
  • phenyl ethyl isovalerate
  • 2-phenyl ethyl isovalerate
  • phenyl ethyl isovalerate natural
  • phenyl ethyl isovalerianate
  • 2-phenylethyl 3-methylbutanoate
  • 2-phenylethyl 3-methylbutirate
  • phenylethyl isovalerate
  • 2-phenylethyl isovalerate
  • phenylethyl methylbutyrate nat
  • phenylethyl-iso-valerate FCC
  • iso valeric acid phenethyl ester
  • iso valeric acid phenyl ethyl ester
  • iso valeric acid, phenethyl ester
  • 2-phenylethyl 3-methylbutanoate
  • Isovaleric acid, phenethyl ester
  • Phenylethyl 3-methylbutyrate
  • β-Phenylethyl isovalerate
  • 2-Phenylethyl isovalerate
  • 2-Phenylethyl 3-methylbutyrate
  • NSC 21899
  • Phenylethyl 3-methylbutanoate

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):HMDB35017
FooDB:FDB013622
Export Tariff Code:2915.60.1000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex Yes
Molecular weight 206.28486633301
Specific gravity @ 25 °C
Pounds per Gallon 8.105 to 8.13
Refractive Index 1.484 to 1.486 @ 20 °C
Boiling Point 263 to 264°C @ 760 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 0.003 mmHg @ 25 °C
Vapor Density 7.1
Flash Point TCC Value 100 °C TCC
logP (o/w) 3.671 est
Shelf life 24 months (or longer if stored properly.)
Storage notes Store in cool, dry place in tightly sealed containers, protected from heat and light.
Solubility
alcohol Yes
fixed oils Yes
paraffin oil Yes
water, 16.47 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Floral
floral, fruity, sweet, rose, peach, apricot, ripe, pineapple, tutti frutti, apple, blueberry
Odor strength medium
Substantivity 68 hour(s) at 100.00 %
Luebke, William tgsc, (1985) At 100.00 %. floral fruity sweet rose peach apricot
Mosciano, Gerard P&F 26, No. 1, 52, (2001) At 1.00 %. Sweet, fruity, ripe pineapple-like with tutti frutti, apple and blueberry nuances
Flavor Type: Fruity
sweet, fruity, ripe, pineapple, honey, berry, peach
Mosciano, Gerard P&F 26, No. 1, 52, (2001) At 2.00 - 10.00 ppm. Sweet, fruity, ripe pineapple, with honey, berry and peachy nuances
PHENYLETHYL METHYLBUTYRATE adds an interesting ripe pineapple profile to flavors with complementary honey, berry and peachy nuances. Nice floral, sweet and fruity notes

Occurrences

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 24/25 - Avoid contact with skin and eyes.
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.
Human Experience:
2 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 6220 mg/kg
Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.

oral-mouse LD50 6220 mg/kg
Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.

oral-guinea pig LD50 6220 mg/kg
Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 12, Pg. 961, 1974.

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 phenethyl isovalerate usage levels up to:
8.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 81.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 30.00 (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: -6.10000
beverages(nonalcoholic): -1.30000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: 0.8000045.00000
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -2.50000
fruit ices: -2.50000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -5.90000
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):

Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to: Flavouring Group Evaluation 14 (FGE.14): Phenethyl alcohol, aldehyde, esters, and related phenylacetic acid esters from chemical group 15 (Commission Regulation (EC) No 1565/2000 of 18 July 2000)
View page or View pdf

Flavouring Group Evaluation 53 (FGE.53): Consideration of phenethyl alcohol, aldehyde, acid and related acetals and esters evaluated by JECFA (59th meeting) structurally related to phenethyl alcohol, aldehyde, esters and related phenylacetic acid esters evaluated by EFSA in FGE.14 (2005) and one phenoxyethyl ester evaluated in FGE.23 (2006) (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

Flavouring Group Evaluation 14, Revision 1 (FGE.14Rev1): Phenethyl alcohol, aldehyde, acetals, carboxylic acid and related esters from chemical group 15 and 22 [1] - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf

Flavouring Group Evaluation 53, Revision 1 (FGE.53Rev1): Consideration of phenethyl alcohol, aldehyde, acid and related acetals and esters evaluated by JECFA (59th meeting) FGE.23Rev1 (2008)
View page or View pdf

Safety of 31 flavouring compounds belonging to different chemical groups when used as feed additives 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):140-26-1
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :8792
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:1
2-phenylethyl 3-methylbutanoate
Chemidplus:0000140261
RTECS:NY1511500 for cas# 140-26-1