Identification

PhytoHub ID
PHUB000974
Name
Dihydrocarvonic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
182.219
Monoisotopic Mass
182.094294311
Chemical Formula
C10H14O3
IUPAC Name
2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid
InChI Key
WBPNIFAWLPCWGX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O3/c1-6-3-4-8(5-9(6)11)7(2)10(12)13/h3,7-8H,4-5H2,1-2H3,(H,12,13)
SMILES
CC(C1CC=C(C)C(=O)C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
7.82e+00 g/l
LogS (ALOGPS)
-1.37
LogP (ALOGPS)
1.53
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
54.37
Refractivity
49.087300000000006
Polarizability
19.354053012885288
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.625224010572336
pKa (strongest acidic)
4.5318979068385365
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Precursor Taxonomy

PrecursorFamilyClassSub-class
CarvoneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
CarvoneCarawayHerbs and Spices PublicationsShow
CarvoneDillHerbs and Spices PublicationsShow
CarvoneMandarin orange (Clementine, Tangerine)Fruit, Citrus PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Carvone Dihydrocarvonic acidhumanurine (major)C10H14O3182.094294311 Publications
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