Phenethyl valerate

HCID 81964
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
13756-20-2
Standard SMILES
CCCCC(=O)OCCc1ccccc1
InChIKey
PDGPIBIURNPBSE-UHFFFAOYSA-N
Molecular formula
C13H18O2
Average molar mass
206.28 g/mol
Monoisotopic mass
206.13067982

Overview

2-phenylethyl pentanoate is a fatty acid ester obtained by the formal condensation of 2-phenylethanol with valeric acid. It is functionally related to a valeric acid and a 2-phenylethanol.

Names & identifiers

Preferred name
Phenethyl valerate
IUPAC
2-phenylethyl pentanoate
English name
Valeric acid phenylethyl ester
Molecular formula
C13H18O2
Molecular weight
206.28

Names & synonyms

Phenethyl valerate2-Phenylethyl pentanoatePentanoic acid, 2-phenylethyl esterPhenylethyl valeratebeta-PHENYLETHYL VALERATEUNII-ZXI2952JETZXI2952JETNSC 404213EINECS 231-246-9NSC-404213valeric acid phenethyl esterAI3-02945
Show more names
PHENYLETHYL-VALERATEPhenethyl pentanoate2-Phenethyl valerate2-PHENYLETHYLVALERATEB-PHENYLETHYL VALERATEValeric acid phenylethyl ester
DTXSID9064712CHEBI:87323Valerate phenethyl ester2-Phenethyl valeric acidRefChem:1726772-Phenylethyl pentanoic acidDTXCID4047705231-246-9

Database identifiers

CAS
13756-20-2、7460-74-4
PubChem CID
81964
DTXSID
DTXSID9064712
ChEBI
CHEBI:87323
UNII
ZXI2952JET
EC Number
231-246-9、237-342-7
Nikkaji
J155.066G

Properties

Computed structural properties

XLogP
3.7
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
7
Heavy atoms
15

Experimental & physicochemical properties

FragrancesFragrance Ingredient (2-Phenylethyl valerate) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
Boiling Point268.00 °C. @ 760.00 mm Hg

Physicochemical properties

Boiling point
268 ℃[at · 268℃[at 101 325 Pa]
Density
0.98 · 0.98[at 20℃]
vapor pressure
0.398 Pa · 0.398Pa at 25℃
FLAVIS Number
9.201 · 09.201 | Phenethyl valerate
Odor
100 % · at 100.00 %. fruity rose leaf
Odor Type
floral

Safety & regulation

GHS classification

GHS ClassificationNot Classified

Hazard information

Regulatory Information · 4 items

Chemical: Pentanoic acid, 2-phenylethyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

Status: Cease Manufacture Update: 24-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21108

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

Other Safety InformationIMAP assessments - Pentanoic acid, 2-phenylethyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified

Safety data

tsca
TSCA listed
REACH Registrations
Inactive

Chemistry & industry

Pharmacology

Cellular LocationsExtracellular

Uses & manufacturing

Use ClassificationFragrance Ingredients
General Manufacturing InformationPentanoic acid, 2-phenylethyl ester: ACTIVE
Applications · 1 item

UsesPhenethyl valerate finds use in floral and floralherbaceous fragrance compositions, e.g. Narcisse and Jasmin, and as a modifier for the lower esters in other floral types, including Rose. It is a supporting material in "Tabac" notes with certain types of Oakmoss, Coumarin derivatives or Liatris absolute, iso-Butyl quinoline, etc.

Preparation methods

PreparationPhenethyl valerate is produced by azeotropic esterification of Phenyiethylalcohol with n-Valeric acid.

Suppliers16 total

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
吉良化学21-62165282 · [email protected]
上海鑫凯化学科技有限公司021-58930698 15921516558 · [email protected]
上海超岚化工科技中心（原宁波市超明生物科技有限公司）13301662590 · [email protected]

Additional notes

DefinitionChEBI: A fatty acid ester obtained by the formal condensation of 2-phenylethanol with valeric acid.

Related reactions

2 records
New reaction record

Compound notes

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