Summary

IMPPAT Phytochemical identifier: IMPHY003480

Phytochemical name: 3-Phenylpropyl acetate

Synonymous chemical names:
3-phenyipropyi acetate, 3-phenyl-propyl-acetate, 3-phenylpropylacetate, hydrocinnamyl acetate, phenyl propyl acetate, phenylpropyl acetate

External chemical identifiers:
CID:31226, ChEBI:81257, ZINC:ZINC000001597265, FDASRS:AKW166708I, SureChEMBL:SCHEMBL1051, MolPort-001-837-147

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Chemical structure information

SMILES:
CC(=O)OCCCc1ccccc1

InChI:
InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3

InChIKey:
JRJGKUTZNBZHNK-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCcccccc6

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

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.241

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Chemical structure download