Identification

PhytoHub ID
PHUB000991
Name
Limonene-8,9-diol
Synonyms
  • 2-(4-methylcyclohex-3-en-1-yl)prop-1-ene-1,3-diol
  • Uroterpenol
CAS Number
Not Available
Average Mass
170.252
Monoisotopic Mass
170.13067982
Chemical Formula
C10H18O2
IUPAC Name
2-(4-methylcyclohex-3-en-1-yl)propane-1,2-diol
InChI Key
ZJALAEQNHJQSTN-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H18O2/c1-8-3-5-9(6-4-8)10(2,12)7-11/h3,9,11-12H,4-7H2,1-2H3
SMILES
CC1=CCC(CC1)C(C)(O)CO
Structure

Calculated Properties

Solubility (ALOGPS)
1.68e+01 g/l
LogS (ALOGPS)
-1.01
LogP (ALOGPS)
1.54
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
40.46
Refractivity
50.005599999999994
Polarizability
20.028276555430327
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.0717693617306594
pKa (strongest acidic)
13.865555775118555
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Precursor Taxonomy

PrecursorFamilyClassSub-class
LimoneneTerpenoidsMonoterpenoidsNot AvailableShow Precursor
MyrceneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluids
Limonene Limonene-8,9-dioldog human rabbit ratplasma, urine Publications
Myrcene Limonene-8,9-diolrabbiturine Publications
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