Summary

IMPPAT Phytochemical identifier: IMPHY015499

Phytochemical name: Benzyl formate

Synonymous chemical names:
benzyl formate

External chemical identifiers:
CID:7708, ChEBI:3057, ZINC:ZINC000001530244, FDASRS:79GJF97O0Y, SureChEMBL:SCHEMBL503, MolPort-001-793-270

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Chemical structure information

SMILES:
O=COCc1ccccc1

InChI:
InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2

InChIKey:
UYWQUFXKFGHYNT-UHFFFAOYSA-N

DeepSMILES:
O=COCcccccc6

Functional groups:
COC=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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.461

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Chemical structure download