Identification

PhytoHub ID
PHUB001827
Name
5-hydroxymethyl-2-(1-methylethyl)phenol
Systematic Name
Not Available
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=C(O)C=C(CO)C=C1
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
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Taxonomy of its Precursor(s)

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

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

Inter-Individual Variations Metabolism

No inter-individual variations available

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