Summary

IMPPAT Phytochemical identifier: IMPHY015757

Phytochemical name: Isobutyl phenylacetate

Synonymous chemical names:
isobutyl phenylacetate

External chemical identifiers:
CID:60998, ZINC:ZINC000000394965, FDASRS:2QK898564G, SureChEMBL:SCHEMBL769363, MolPort-003-959-975

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Chemical structure information

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

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

InChIKey:
RJASFPFZACBKBE-UHFFFAOYSA-N

DeepSMILES:
CCCOC=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: -0.354

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Chemical structure download