Identification

PhytoHub ID
PHUB000068
Name
Myrcenol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
152.237
Monoisotopic Mass
152.120115135
Chemical Formula
C10H16O
IUPAC Name
(2Z)-2-methyl-6-methylideneocta-2,7-dien-1-ol
InChI Key
IEVYLQISZQFFGA-YFHOEESVSA-N
InChI Identifier
InChI=1S/C10H16O/c1-4-9(2)6-5-7-10(3)8-11/h4,7,11H,1-2,5-6,8H2,3H3/b10-7-
SMILES
C\C(CO)=C\CCC(=C)C=C
Structure

Calculated Properties

Solubility (ALOGPS)
5.96e-01 g/l
LogS (ALOGPS)
-2.41
LogP (ALOGPS)
2.69
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
5
Polar Surface Area
20.23
Refractivity
50.1537
Polarizability
18.54113863973876
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.079706837139099
pKa (strongest acidic)
16.64401729049131
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Precursor

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Acyclic monoterpenoids
Alternative Parent Names
["Fatty alcohols", "Hydrocarbon derivatives", "Primary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Acyclic monoterpenoid", "Alcohol", "Aliphatic acyclic compound", "Fatty acyl", "Fatty alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP000133MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005732MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006591MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006607MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006682MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

Back