Summary

IMPPAT Phytochemical identifier: IMPHY007642

Phytochemical name: Benzyl stearate

Synonymous chemical names:
benzyl stearate

External chemical identifiers:
CID:79659, FDASRS:78032NV0EG, SureChEMBL:SCHEMBL1322235, MolPort-006-116-975

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1

InChI:
InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3

InChIKey:
BPSLVNCMKDXZPC-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCC=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-Likeness score: 0.013

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Chemical structure download