Identification

PhytoHub ID
PHUB000977
Name
Cuminaldehyde metabolite 2
Synonyms
Not Available
CAS Number
Not Available
Average Mass
180.203
Monoisotopic Mass
180.078644246
Chemical Formula
C10H12O3
IUPAC Name
4-(2-hydroxypropan-2-yl)benzoic acid
InChI Key
SLFZJKUFAVHARP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3-6,13H,1-2H3,(H,11,12)
SMILES
CC(C)(O)C1=CC=C(C=C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.54e+00 g/l
LogS (ALOGPS)
-2.07
LogP (ALOGPS)
1.71
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
57.53
Refractivity
49.1871
Polarizability
18.887216443792695
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.0260484099267284
pKa (strongest acidic)
4.0619619602535915
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Precursor Taxonomy

PrecursorFamilyClassSub-class
CuminaldehydeTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
CuminaldehydeCuminHerbs and Spices PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Cuminaldehyde Cuminaldehyde metabolite 2rabbiturineC10H12O3180.078644246 Publications
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