Summary

IMPPAT Phytochemical identifier: IMPHY013805

Phytochemical name: 2-Phenylethyl hexanoate

Synonymous chemical names:
2-phenylethyl hexanoate, phenethyl hexanoate

External chemical identifiers:
CID:61384, ChEMBL:CHEMBL3185758, ZINC:ZINC000001850820, FDASRS:X7R57M68KR, SureChEMBL:SCHEMBL473563, MolPort-003-960-076

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Chemical structure information

SMILES:
CCCCCC(=O)OCCc1ccccc1

InChI:
InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3

InChIKey:
BUYNWUMUDHPPDS-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)OCCcccccc6

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.064

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Chemical structure download