metabolite

Showing entry for 5-hydroxymethyl-2-(1-methylethyl)phenol

Identification

PhytoHub ID
PHUB001827
Name
5-hydroxymethyl-2-(1-methylethyl)phenol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
166.22
Monoisotopic Mass
166.099379691
Chemical Formula
C10H14O2
IUPAC Name
5-(hydroxymethyl)-2-isopropylphenol
InChI Key
UNNQYEJIPIBHFS-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h3-5,7,11-12H,6H2,1-2H3
SMILES
CC(C)C1=CC=C(CO)C=C1O
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
3.37e+00 g/l
LogS (ALOGPS)
-1.69
LogP (ALOGPS)
2.01
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
40.46
Refractivity
49.04560000000001
Polarizability
18.800238603675876
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.8042763341605523
pKa (strongest acidic)
9.855097665582642
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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

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Thymol 5-hydroxymethyl-2-(1-methylethyl)phenolNot AvailableNot AvailableC10H14O2166.099379691
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