Summary

IMPPAT Phytochemical identifier: IMPHY017204

Phytochemical name: Prenyl benzoate

Synonymous chemical names:
3-methyl-2-butenyl benzoate

External chemical identifiers:
CID:21265, ChEMBL:CHEMBL2260710, ZINC:ZINC000002037372, FDASRS:O577ZIE86G, SureChEMBL:SCHEMBL873002, MolPort-006-116-705

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Chemical structure information

SMILES:
O=C(c1ccccc1)OCC=C(C)C

InChI:
InChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3

InChIKey:
INVWRXWYYVMFQC-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6))))))OCC=CC)C

Functional groups:
CC=C(C)C, 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: Simple phenolic acids

NP-Likeness score: 0.648

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Chemical structure download