Summary

IMPPAT Phytochemical identifier: IMPHY000415

Phytochemical name: 1-Phenylpropyl acetate

Synonymous chemical names:
alpha-phenylpropyl-acetate

External chemical identifiers:
CID:101134, ChEBI:81260, SureChEMBL:SCHEMBL664962

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Chemical structure information

SMILES:
CCC(c1ccccc1)OC(=O)C

InChI:
InChI=1S/C11H14O2/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3

InChIKey:
KPUCACGWLYWKKD-UHFFFAOYSA-N

DeepSMILES:
CCCcccccc6))))))OC=O)C

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: Shikimates and Phenylpropanoids

NP-Likeness score: 0.348

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Chemical structure download