Identification

PhytoHub ID
PHUB000978
Name
Cuminaldehyde metabolite 3
Synonyms
Not Available
CAS Number
Not Available
Average Mass
180.203
Monoisotopic Mass
180.078644246
Chemical Formula
C10H12O3
IUPAC Name
4-(1-hydroxypropan-2-yl)benzoic acid
InChI Key
BCXGOEMKNZQHEG-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O3/c1-7(6-11)8-2-4-9(5-3-8)10(12)13/h2-5,7,11H,6H2,1H3,(H,12,13)
SMILES
CC(CO)C1=CC=C(C=C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.17e+00 g/l
LogS (ALOGPS)
-2.19
LogP (ALOGPS)
1.60
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
57.53
Refractivity
49.356700000000004
Polarizability
18.928048082293337
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.6542970577888534
pKa (strongest acidic)
4.1840100329026475
FreewebChemaxon powered

Precursor Taxonomy

PrecursorFamilyClassSub-class
CuminaldehydeTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
CuminaldehydeCuminHerbs and Spices PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluids
Cuminaldehyde Cuminaldehyde metabolite 3rabbiturine Publications
Back