Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000452

Phytochemical name: Benzyl benzoate

Synonymous chemical names:
benzyi benzoate,, benzylbenzoate, benzyl benzoate c, benzyle benzoate, Benzyl Benzoate, Benzyl benzoate, benzyl-benzoate, benzyl benzoate*, benzyl benzoate

External chemical identifiers:
CID:CID_2345, ChEMBL:CHEMBL1239, ChEBI:CHEBI:41237, ZINC:ZINC000000001021, FDASRS:N863NB338G, SureChEMBL:SCHEMBL3038, MolPort-001-740-297

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Chemical structure information

SMILES:
O=C(c1ccccc1)OCc1ccccc1

InChI:
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

InChIKey:
SESFRYSPDFLNCH-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6))))))OCcccccc6

Functional groups:
cC(=O)OC

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP003142, MSBNK-Fac_Eng_Univ_Tokyo-JP008495

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)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: Simple phenolic acids

NP-Likeness score: -0.354

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Chemical structure download