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phenethyl octanoate

Chemical Structure

General Material Information

Preferred name phenethyl octanoate
Trivial Name 2-Phenylethyl octanoate
Short Description phenethyl caprylate
Formula C16 H24 O2
CAS Number 5457-70-5
FEMA Number 3222
Flavis Number 9.262
ECHA Number 226-718-6
FDA UNII 89J4RI53EZ
Nikkaji Number J155.072A
MDL MFCD00209536
COE Number 10884
xLogP3-AA 5.10 (est)
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 996 phenethyl octanoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 5457-70-5 ; PHENETHYL OCTANOATE
Synonyms
  • benzyl carbinyl octanoate
  • benzylcarbinyl octanoate
  • octanoic acid 2-phenyl ethyl ester
  • octanoic acid phenethyl ester
  • octanoic acid, 2-phenylethyl ester
  • octanoic acid, phenethyl ester
  • phenethyl caprylate
  • 2-phenethyl caprylate
  • 2-phenyl ethyl caprylate
  • phenyl ethyl octanoate
  • 2-phenylethyl caprylate
  • 2-phenylethyl octanoate
  • 2-Phenylethyl octanoate
  • 2-Phenethyl octanoate
  • Phenylethyl caprylate
  • β-Phenylethyl octanoate
  • NSC 23950

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

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Literature & References

2-phenylethyl octanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:5457-70-5
Pubchem (cid):229888
Pubchem (sid):135263460
Pherobase:View
Publications by PubMed
High Performance Protein-Coated Microcrystals of Rhizomucor miehei Lipase: Preparation and Application for Organic Synthesis.

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):HMDB37719
FooDB:FDB016848
Export Tariff Code:2915.90.8000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 248.36567687988
Specific gravity @ 25 °C
Pounds per Gallon
Boiling Point 295 to 296°C @ 760 mm Hg
Vapor Pressure 0.000107 mmHg @ 25 °C
Flash Point TCC Value 110 °C TCC
logP (o/w) 5.355 est
Solubility
alcohol Yes
water, 0.4678 mg/L @ 25 °C (est) Yes

Organoleptic Properties

Odor Type: Waxy
sweet, waxy, green, cocoa, fruity, caramellic, winey, cognac
General comment At 100.00 %. sweet waxy green cocoa fruity
Mosciano, Gerard P&F 26, No. 1, 52, (2001) At 100.00 %. Sweet, waxy, slightly cocoa and caramellic with winey and cognac-like nuances
Flavor Type: Fruity
sweet, fruity, creamy, lactonic, floral
Mosciano, Gerard P&F 26, No. 1, 52, (2001) At 10.00 - 20.00 ppm. Sweet, fruity, creamy and slightly lactonic with floral nuances

Occurrences

Potential Uses

Applications
Odor purposes Coconut, Cognac, Floral, Grape, Green, Saffron, Wine
Flavoring purposes Chocolate cacao

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
None - None found.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
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 phenethyl octanoate usage levels up to:
5.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 23.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.10 (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: 4
Click here to view publication 4
average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): -5.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: --
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

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):5457-70-5
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :229888
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
2-phenylethyl octanoate
Chemidplus:0005457705