Summary

IMPPAT Phytochemical identifier: IMPHY017568

Phytochemical name: 4-Phenyl-2-butyl acetate

Synonymous chemical names:
1-methyl-3-phenylpropyl acetate, phenylpropanol,α-methylacetate

External chemical identifiers:
CID:61517, FDASRS:7BV1134YBV, SureChEMBL:SCHEMBL1532473

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Chemical structure information

SMILES:
CC(OC(=O)C)CCc1ccccc1

InChI:
InChI=1S/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3

InChIKey:
IVEWTAOGAGBQGG-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)C)))CCcccccc6

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: 0.54

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Chemical structure download