Phenethyl octanoate

HCID 229888

Notes Reactions

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Basic information

CAS: 5457-70-5
Standard SMILES: CCCCCCCC(=O)OCCc1ccccc1
InChIKey: ASETYIALRXDVDF-UHFFFAOYSA-N
Molecular formula: C16H24O2
Average molar mass: 248.36 g/mol
Monoisotopic mass: 248.17763

Overview

2-Phenylethyl octanoate is a fatty acid ester.

Names & identifiers

Preferred name: Phenethyl octanoate
IUPAC: 2-phenylethyl octanoate
English name: FEMA 3222
Molecular formula: C16H24O2
Molecular weight: 248.36

Names & synonyms

Phenethyl octanoate2-Phenylethyl octanoatePhenylethyl octanoate2-Phenethyl octanoateOctanoic acid, phenethyl esterOctanoic acid, 2-phenylethyl esterPhenethyl caprylatePhenylethyl caprylatePhenylethyl n-octanoateFEMA No. 3222UNII-89J4RI53EZ89J4RI53EZ

Show more names

FEMA 3222Ethyl bitternessFEMA 3222 USP/EP/BPPHENYLETHYL-CAPRYLATEPhenethyl n-Octanoate

EINECS 226-718-6NSC 23950NSC-239502-Phenylethyl-n-octanoate2-Phenyl ethyl-N-octanoateAI3-31010Octanoic acid phenylethyl esterDTXSID4063909

Database identifiers

CAS: 5457-70-5
PubChem CID: 229888
DTXSID: DTXSID4063909
ChEBI: CHEBI:171699
UNII: 89J4RI53EZ
EC Number: 226-718-6
Nikkaji: J155.072A

Properties

Computed structural properties

XLogP: 5.1
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 10
Heavy atoms: 18
Formal charge: 0
Complexity: 207

Experimental & physicochemical properties

FragrancesFragrance Ingredient (Phenethyl octanoate) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.973-0.977 (20 °C)

Flavoring AgentsEU Flavoring substances

Solubility · 2 items

Insoluble in water; soluble in oils

Miscible at room temperature (in ethanol)

Boiling Point · 2 items

295.00 to 296.00 °C. @ 760.00 mm Hg

295.5 °C; 143.5 °C (1.5 mm Hg)

Physicochemical properties

Boiling point: 295 · 295-296 °C(lit.)
Density: 0.947 g/mL · 0.947 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.483(lit.)
FEMA: 3222 · 3222 | PHENETHYL OCTANOATE
FLAVIS Number: 9.262 · 09.262 | Phenethyl octanoate
Flash point: 230 °F · >230 °F
form: clear liquid
color: Colorless to Light yellow to Light orange
Odor: 100 % · at 100.00 %. sweet waxy green cocoa fruity
Odor Type: waxy
biological source: synthetic
JECFA Number: 996 · 996
LogP: 5.49 · 5.49
Substances Added to Food (formerly EAFUS): PHENETHYL OCTANOATE
EWG's Food Scores: 1 · 1
FDA UNII: 89 J4RI53EZ · 89J4RI53EZ
EPA Substance Registry System: 2 · 2-Phenylethyl octanoate (5457-70-5)
UNSPSC Code: 12164502 · 12164502
NACRES: 21 · NA.21
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 2915.9 · 2915.90.2000

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (94 of 94) of all reports.

Not Classified

Aggregated GHS information provided per 94 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: Octanoic acid, 2-phenylethyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Octanoic acid, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Octanoic acid, 2-phenylethyl ester: Human health tier I assessment

Hazard Classes and CategoriesNot Classified

Safety data

wgk: 3
tsca: TSCA listed
hs_code: 2915.90.2000

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Uses & manufacturing

Use Classification · 3 items

Fragrance Ingredients

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationOctanoic acid, 2-phenylethyl ester: ACTIVE

Applications

OccurrenceReported found in beer, rum, cider, white wine, port wine and botrytised wine.

Usesflavors and fragrances

Upstream & downstream products

Upstream raw materials

Phenethyl alcohol Octanoic acid

Suppliers33 total

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]

安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]

Additional notes

DefinitionChEBI: 2-Phenylethyl octanoate is a fatty acid ester.

Related reactions

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Compound notes

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