Summary

IMPPAT Phytochemical identifier: IMPHY015893

Phytochemical name: 2-Phenylbutanoate

Synonymous chemical names:
phenyl acetate, ethyl

External chemical identifiers:
CID:3881907

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Chemical structure information

SMILES:
CCC(c1ccccc1)C(=O)[O-]

InChI:
InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/p-1

InChIKey:
OFJWFSNDPCAWDK-UHFFFAOYSA-M

DeepSMILES:
CCCcccccc6))))))C=O)[O-]

Functional groups:
CC(=O)[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: Phenylpropanes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.534

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Chemical structure download