Identification

PhytoHub ID
PHUB001013
Name
Methane (3,8-dihydroxy-7-carboxylic acid)
Synonyms
Not Available
CAS Number
Not Available
Average Mass
202.25
Monoisotopic Mass
202.12050906
Chemical Formula
C10H18O4
IUPAC Name
3-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexane-1-carboxylic acid
InChI Key
RIIGXCBSCSKGKB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H18O4/c1-10(2,14)7-4-3-6(9(12)13)5-8(7)11/h6-8,11,14H,3-5H2,1-2H3,(H,12,13)
SMILES
CC(C)(O)C1CCC(CC1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.55e+01 g/l
LogS (ALOGPS)
-0.65
LogP (ALOGPS)
0.37
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
2
Polar Surface Area
77.76
Refractivity
50.87389999999999
Polarizability
21.54644048785334
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.8041821894323684
pKa (strongest acidic)
4.540973534949695
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Precursor Taxonomy

PrecursorFamilyClassSub-class
MentholTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
MentholPeppermintHerbs and Spices PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Menthol Methane (3,8-dihydroxy-7-carboxylic acid)raturineC10H18O4202.12050906 Publications
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