Summary

IMPPAT Phytochemical identifier: IMPHY017959

Phytochemical name: 2-Phenylethyl valerate

Synonymous chemical names:
2-phenylethyl valerate

Chemical structure information

SMILES:
CCCCC(=O)OCCc1ccccc1

InChI:
InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3

InChIKey:
PDGPIBIURNPBSE-UHFFFAOYSA-N

DeepSMILES:
CCCCC=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: -0.06

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Chemical structure download