Summary

IMPPAT Phytochemical identifier: IMPHY017901

Phytochemical name: Tridecyl Benzoate

Synonymous chemical names:
tridecyl benzoate

External chemical identifiers:
CID:9814973, FDASRS:G1OS0ZG42I, SureChEMBL:SCHEMBL4337578, MolPort-046-588-177

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Chemical structure information

SMILES:
CCCCCCCCCCCCCOC(=O)c1ccccc1

InChI:
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-20(21)19-16-13-12-14-17-19/h12-14,16-17H,2-11,15,18H2,1H3

InChIKey:
PHXPEXIJLNFIBR-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCOC=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: -0.073

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Chemical structure download