Summary

IMPPAT Phytochemical identifier: IMPHY017558

Phytochemical name: 3-Phenylpropyl formate

Synonymous chemical names:
phenylpropyl formate

External chemical identifiers:
CID:61010, ZINC:ZINC000001687374, FDASRS:6R8500G08Y, SureChEMBL:SCHEMBL27373

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Chemical structure information

SMILES:
O=COCCCc1ccccc1

InChI:
InChI=1S/C10H12O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2

InChIKey:
AMHRXSOVSAQOKL-UHFFFAOYSA-N

DeepSMILES:
O=COCCCcccccc6

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

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.292

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Chemical structure download