Identification

PhytoHub ID
PHUB001007
Name
Myrcene-1,2-glycol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
170.252
Monoisotopic Mass
170.13067982
Chemical Formula
C10H18O2
IUPAC Name
7-methyl-3-methylideneoct-6-ene-1,2-diol
InChI Key
CSRABKKYPRURRM-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H18O2/c1-8(2)5-4-6-9(3)10(12)7-11/h5,10-12H,3-4,6-7H2,1-2H3
SMILES
CC(C)=CCCC(=C)C(O)CO
Structure

Calculated Properties

Solubility (ALOGPS)
6.95e+00 g/l
LogS (ALOGPS)
-1.39
LogP (ALOGPS)
1.48
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
40.46
Refractivity
51.47109999999999
Polarizability
20.34121030506114
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.95764881648628
pKa (strongest acidic)
13.79283376579218
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
MyrceneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Myrcene Myrcene-1,2-glycolrabbiturineNot AvailableC10H18O2170.13067982 Publications
Back