Summary

IMPPAT Phytochemical identifier: IMPHY015862

Phytochemical name: Octyl benzoate

Synonymous chemical names:
n-octyl benzoate, octyl (?) benzoate

External chemical identifiers:
CID:66751, ChEMBL:CHEMBL118062, ChEBI:156236, ZINC:ZINC000001583985, FDASRS:8JQ9R1SYRZ, SureChEMBL:SCHEMBL132523, MolPort-001-786-487

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Chemical structure information

SMILES:
CCCCCCCCOC(=O)c1ccccc1

InChI:
InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3

InChIKey:
VECVSKFWRQYTAL-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCOC=O)cccccc6

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: -0.094

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Chemical structure download