Summary

IMPPAT Phytochemical identifier: IMPHY015317

Phytochemical name: 3,4-Dimethylbenzyl alcohol

Synonymous chemical names:
3,4-dimethylbenzyl alcohol

External chemical identifiers:
CID:23407, ZINC:ZINC000001561828, SureChEMBL:SCHEMBL93048, MolPort-001-761-341

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Chemical structure information

SMILES:
OCc1ccc(c(c1)C)C

InChI:
InChI=1S/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H3

InChIKey:
OKGZCXPDJKKZAP-UHFFFAOYSA-N

DeepSMILES:
OCcccccc6)C))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: -0.274

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Chemical structure download