Identification

PhytoHub ID
PHUB000984
Name
Tolyl-alpha-hydroxylpropionic acid (alpha-)
Synonyms
Not Available
CAS Number
Not Available
Average Mass
180.203
Monoisotopic Mass
180.078644246
Chemical Formula
C10H12O3
IUPAC Name
2-hydroxy-2-(4-methylphenyl)propanoic acid
InChI Key
LXGWCXBGZLLXHZ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O3/c1-7-3-5-8(6-4-7)10(2,13)9(11)12/h3-6,13H,1-2H3,(H,11,12)
SMILES
CC1=CC=C(C=C1)C(C)(O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
8.01e+00 g/l
LogS (ALOGPS)
-1.35
LogP (ALOGPS)
1.26
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
57.53
Refractivity
48.4583
Polarizability
18.704226542421594
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.140831285645276
pKa (strongest acidic)
3.9484193352191217
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Cymene-pTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
Cymene-pCommon thymeHerbs and Spices PublicationsShow
Cymene-pGrape wineBeverages, Alcoholic PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluids
Cymene-p Tolyl-alpha-hydroxylpropionic acid (alpha-)rabbiturine Publications
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