Identification

PhytoHub ID
PHUB000985
Name
Tolylacrylic acid (alpha-)
Synonyms
Not Available
CAS Number
Not Available
Average Mass
162.188
Monoisotopic Mass
162.068079562
Chemical Formula
C10H10O2
IUPAC Name
2-(4-methylphenyl)prop-2-enoic acid
InChI Key
SPMMMKHRSINRIN-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H10O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6H,2H2,1H3,(H,11,12)
SMILES
CC1=CC=C(C=C1)C(=C)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
6.32e-01 g/l
LogS (ALOGPS)
-2.41
LogP (ALOGPS)
2.66
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
37.3
Refractivity
46.78470000000001
Polarizability
17.22920148239826
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.573980761314485
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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 Tolylacrylic acid (alpha-)rabbiturineC10H10O2162.068079562 Publications
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