Summary

IMPPAT Phytochemical identifier: IMPHY016697

Phytochemical name: Isoamyl phenylacetate

Synonymous chemical names:
isoamyl phenylacetate

External chemical identifiers:
CID:7600, ZINC:ZINC000000393725, FDASRS:E5RHQ50DDC, SureChEMBL:SCHEMBL996081, MolPort-003-959-959

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Chemical structure information

SMILES:
CC(CCOC(=O)Cc1ccccc1)C

InChI:
InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

InChIKey:
QWBQBUWZZBUFHN-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)Ccccccc6)))))))))))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

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: -0.224

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Chemical structure download