Summary

IMPPAT Phytochemical identifier: IMPHY016984

Phytochemical name: Phenethyl decanoate

Synonymous chemical names:
phenylethyl n-decanoate, phenylethyl-n-decanoate

External chemical identifiers:
CID:112733, ChEBI:171731, ZINC:ZINC000095618247, FDASRS:B4IWO45796, SureChEMBL:SCHEMBL3506704

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Chemical structure information

SMILES:
CCCCCCCCCC(=O)OCCc1ccccc1

InChI:
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-11-14-18(19)20-16-15-17-12-9-8-10-13-17/h8-10,12-13H,2-7,11,14-16H2,1H3

InChIKey:
DDMQLUJPAGWJOB-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCC=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: 0.105

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Chemical structure download