Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000664

Phytochemical name: 2-(4-Methylphenyl)propan-2-ol

Synonymous chemical names:
Cymen-8-ol,p-, para-cymen-8-ol, p-cymen-8-01, 2-(4-Methylphenyl)propan-2-ol, p-cymen-8-ol, p-cymen-8-olb, para-cymen-8 ol, p-cumen-8-ol, p-cymen-8-01 (?), p-cymene-8-01, p-Cymen-8-ol, p-cymene-8-ol, p -cymen-8-ol, p-Cymene-8-ol, p-cymen-3-01

External chemical identifiers:
CID:CID_14529, ChEMBL:CHEMBL3186822, ChEBI:CHEBI:167408, ZINC:ZINC000001596590, FDASRS:6TFS69V5BW, SureChEMBL:SCHEMBL858049, MolPort-001-837-392

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Chemical structure information

SMILES:
Cc1ccc(cc1)C(O)(C)C

InChI:
InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3

InChIKey:
XLPDVYGDNRIQFV-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6))CO)C)C

Functional groups:
CO

Link to spectral information:
MSBNK-EPA-ENTACT_AGILENT001838, MSBNK-EPA-ENTACT_AGILENT001837

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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: Phenylpropanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 0.058

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Chemical structure download