Identification

PhytoHub ID
PHUB001828
Name
3-hydroxy-4-(1-methylethyl)benzoic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
180.203
Monoisotopic Mass
180.078644246
Chemical Formula
C10H12O3
IUPAC Name
3-hydroxy-4-isopropylbenzoic acid
InChI Key
GBNCQQKBWZJIGX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O3/c1-6(2)8-4-3-7(10(12)13)5-9(8)11/h3-6,11H,1-2H3,(H,12,13)
SMILES
CC(C)C1=CC=C(C=C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
8.69e-01 g/l
LogS (ALOGPS)
-2.32
LogP (ALOGPS)
2.58
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
57.53
Refractivity
49.4859
Polarizability
18.90854286432525
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.760279944875426
pKa (strongest acidic)
4.033829342914916
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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

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Thymol 3-hydroxy-4-(1-methylethyl)benzoic acidNot AvailableNot AvailableC10H12O3180.078644246
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