Summary

IMPPAT Phytochemical identifier: IMPHY009879

Phytochemical name: Hexyl benzoate

Synonymous chemical names:
hexyl benzoate, n-hexyl benzoate

External chemical identifiers:
CID:23235, ChEMBL:CHEMBL2260717, ChEBI:165206, ZINC:ZINC000002029851, FDASRS:VR3C36EKJR, SureChEMBL:SCHEMBL112029, MolPort-001-786-489

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Chemical structure information

SMILES:
CCCCCCOC(=O)c1ccccc1

InChI:
InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3

InChIKey:
UUGLJVMIFJNVFH-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=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: -0.107

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Chemical structure download