Summary

IMPPAT Phytochemical identifier: IMPHY016384

Phytochemical name: 3-Methylbenzyl alcohol

Synonymous chemical names:
3-methylbenzyl alcohol

External chemical identifiers:
CID:11476, ChEBI:27995, ZINC:ZINC000000896729, FDASRS:TTG38P37U6, SureChEMBL:SCHEMBL10735, MolPort-019-364-412

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Chemical structure information

SMILES:
OCc1cccc(c1)C

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

InChIKey:
JJCKHVUTVOPLBV-UHFFFAOYSA-N

DeepSMILES:
OCcccccc6)C

Functional groups:
CO

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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: -0.272

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Chemical structure download