Summary

IMPPAT Phytochemical identifier: IMPHY015719

Phytochemical name: Heptyl benzoate

Synonymous chemical names:
heptyl benzoate

External chemical identifiers:
CID:81591, ZINC:ZINC000001684746, FDASRS:AV223R3A6M, SureChEMBL:SCHEMBL131377

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Chemical structure information

SMILES:
CCCCCCCOC(=O)c1ccccc1

InChI:
InChI=1S/C14H20O2/c1-2-3-4-5-9-12-16-14(15)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3

InChIKey:
UMFTYCUYCNMERS-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCOC=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: -0.1

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Chemical structure download