Summary

IMPPAT Phytochemical identifier: IMPHY009775

Phytochemical name: Benzyl 2-methylbutyrate

Synonymous chemical names:
benzyl 2-methyibutyrate, benzyl 2-methylbutyrate

External chemical identifiers:
CID:91849, SureChEMBL:SCHEMBL873471, MolPort-006-130-934

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Chemical structure information

SMILES:
CCC(C(=O)OCc1ccccc1)C

InChI:
InChI=1S/C12H16O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3

InChIKey:
PTKDIBUNVYIPOD-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCcccccc6)))))))))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-Likeness score: 0.164

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Chemical structure download