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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:10:26 UTC
Update Date2019-07-23 06:20:21 UTC
HMDB IDHMDB0036107
Secondary Accession Numbers
  • HMDB36107
Metabolite Identification
Common NameMyrcenol
DescriptionMyrcenol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Myrcenol is an extremely weak basic (essentially neutral) compound (based on its pKa). Myrcenol is a citrus, floral, and fresh. Outside of the human body, myrcenol has been detected, but not quantified in, sweet basils. This could make myrcenol a potential biomarker for the consumption of these foods. A monoterpenoid that is oct-7-en-2-ol substituted by a methyl group at position 2 and a methylidene group at position 6 respectively.
Structure
Data?1563862821
Synonyms
ValueSource
2-Methyl-6-methylene-7-octen-2-olHMDB
2-Methyl-6-methylene-7-octen-4-olHMDB
2-Methyl-6-methyleneoct-7-en-2-olHMDB
3-Methylene-7-methyl-1-octen-7-olHMDB
7-Hydroxy-7-methyl-3-methylene-1-octeneHMDB
7-Methyl-3-methylene-1-octen-7-olHMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name2-methyl-6-methylideneoct-7-en-2-ol
Traditional Namemyrcenol
CAS Registry Number543-39-5
SMILES
CC(C)(O)CCCC(=C)C=C
InChI Identifier
InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,11H,1-2,6-8H2,3-4H3
InChI KeyDUNCVNHORHNONW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP3.03ALOGPS
logP2.47ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)18.61ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.37 m³·mol⁻¹ChemAxon
Polarizability19.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0536-9000000000-a3e3c12bf43c30f0cae0Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0536-9000000000-a3e3c12bf43c30f0cae0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-dfe03ca338f5f083a501Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-001i-9610000000-35cf0ee0ae9619e9be88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2900000000-1914207e83918a5a3f0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9800000000-4221ef722fabba1acc4cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uyi-9100000000-123a1507bde1c53c8de7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-03d251f828e8edcc1246Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-1900000000-d64d4f18b034567f74e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-9800000000-872f22fb0bc322dda389Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014951
KNApSAcK IDNot Available
Chemspider ID10510
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMyrcenol
METLIN IDNot Available
PubChem Compound10975
PDB IDNot Available
ChEBI ID87529
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .