Summary

IMPPAT Phytochemical identifier: IMPHY015276

Phytochemical name: 2-Methylbutyl benzoate

Synonymous chemical names:
2-methyl-butyl-benzoate, 2-methylbutyl benzoate

External chemical identifiers:
CID:103653, SureChEMBL:SCHEMBL442774

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Chemical structure information

SMILES:
CCC(COC(=O)c1ccccc1)C

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

InChIKey:
PYZHESNNAPENLQ-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)cccccc6)))))))))C

Functional groups:
cC(=O)OC

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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: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Shikimic acids and derivatives, Simple phenolic acids

NP-Likeness score: 0.009

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Chemical structure download