Identification

PhytoHub ID
PHUB000982
Name
Tolylpropionic acid (alpha-,p-)
Synonyms
Not Available
CAS Number
Not Available
Average Mass
164.204
Monoisotopic Mass
164.083729626
Chemical Formula
C10H12O2
IUPAC Name
2-(4-methylphenyl)propanoic acid
InChI Key
KDYOFXPLHVSIHS-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)
SMILES
CC(C(O)=O)C1=CC=C(C)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
8.50e-01 g/l
LogS (ALOGPS)
-2.29
LogP (ALOGPS)
2.46
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
37.3
Refractivity
46.981300000000005
Polarizability
17.920171262082977
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.71010622275275
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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

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Cymene-p Tolylpropionic acid (alpha-,p-)rabbiturineC10H12O2164.083729626 Publications
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