Identification

PhytoHub ID
PHUB001826
Name
2-(2-hydroxy-4-methylphenyl)propan-1-ol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
166.22
Monoisotopic Mass
166.099379691
Chemical Formula
C10H14O2
IUPAC Name
2-(1-hydroxypropan-2-yl)-5-methylphenol
InChI Key
CLJPRXFHCRIUKW-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H14O2/c1-7-3-4-9(8(2)6-11)10(12)5-7/h3-5,8,11-12H,6H2,1-2H3
SMILES
CC(CO)C1=CC=C(C)C=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
4.85e+00 g/l
LogS (ALOGPS)
-1.54
LogP (ALOGPS)
1.78
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
40.46
Refractivity
49.1226
Polarizability
18.71826151015506
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.651489905765141
pKa (strongest acidic)
10.455563141702939
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
ThymolTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
ThymolCommon oreganoHerbs and Spices PublicationsShow
ThymolCommon thymeHerbs and Spices PublicationsShow
ThymolNigella (Nigella sativa)Herbs and Spices PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Thymol 2-(2-hydroxy-4-methylphenyl)propan-1-olNot AvailableNot AvailableNot AvailableC10H14O2166.099379691
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