Summary

IMPPAT Phytochemical identifier: IMPHY007633

Phytochemical name: Benzyl decanoate

Synonymous chemical names:
benzyl caprate, benzyl decanoate

External chemical identifiers:
CID:562246, ZINC:ZINC000008453315, FDASRS:KN1422OA5J, SureChEMBL:SCHEMBL6834887, MolPort-002-840-445

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Chemical structure information

SMILES:
CCCCCCCCCC(=O)OCc1ccccc1

InChI:
InChI=1S/C17H26O2/c1-2-3-4-5-6-7-11-14-17(18)19-15-16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3

InChIKey:
ZSAYVPCIKVBDRI-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCC=O)OCcccccc6

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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzyloxycarbonyls

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.019

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Chemical structure download