Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000540

Phytochemical name: 4-Methylbenzyl alcohol

Synonymous chemical names:
p-methylbenzyl alcohol

External chemical identifiers:
CID:CID_11505, ChEMBL:CHEMBL90100, ChEBI:CHEBI:1895, ZINC:ZINC000000896402, FDASRS:EXZ915A627, SureChEMBL:SCHEMBL3337, MolPort-001-780-007

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Chemical structure information

SMILES:
OCc1ccc(cc1)C

InChI:
InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3

InChIKey:
KMTDMTZBNYGUNX-UHFFFAOYSA-N

DeepSMILES:
OCcccccc6))C

Functional groups:
CO

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP009151

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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: Benzyl alcohols

NP-Likeness score: -0.022

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Chemical structure download