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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:34:42 UTC
Update Date2022-03-07 03:17:37 UTC
HMDB IDHMDB0059881
Secondary Accession Numbers
  • HMDB59881
Metabolite Identification
Common NameOcimenol
DescriptionOcimenol 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 ). Ocimenol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563865986
Synonyms
ValueSource
(5E)-2,6-Dimethyl-5,7-octadien-2-olHMDB
(5E)-2,6-Dimethylocta-5,7-dien-2-olHMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name2,6-dimethylocta-5,7-dien-2-ol
Traditional Name2,6-dimethylocta-5,7-dien-2-ol
CAS Registry NumberNot Available
SMILES
CC(C=C)=CCCC(C)(C)O
InChI Identifier
InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,7,11H,1,6,8H2,2-4H3
InChI KeyIJFKZRMIRAVXRK-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 DescriptorsNot Available
Ontology
Disposition

Source

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.57 g/LALOGPS
logP3.1ALOGPS
logP2.41ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)18.66ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.44 m³·mol⁻¹ChemAxon
Polarizability19.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.90631661259
DarkChem[M-H]-134.72531661259
DeepCCS[M+H]+140.33830932474
DeepCCS[M-H]-137.23830932474
DeepCCS[M-2H]-173.94130932474
DeepCCS[M+Na]+149.47930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OcimenolCC(C=C)=CCCC(C)(C)O1617.3Standard polar33892256
OcimenolCC(C=C)=CCCC(C)(C)O1136.9Standard non polar33892256
OcimenolCC(C=C)=CCCC(C)(C)O1159.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ocimenol,1TMS,isomer #1C=CC(C)=CCCC(C)(C)O[Si](C)(C)C1329.9Semi standard non polar33892256
Ocimenol,1TBDMS,isomer #1C=CC(C)=CCCC(C)(C)O[Si](C)(C)C(C)(C)C1560.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ocimenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-6fd0e04ee416691d5b5c2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ocimenol GC-MS (1 TMS) - 70eV, Positivesplash10-001i-9720000000-3796a8085a3cca85a4ea2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ocimenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimenol 10V, Positive-QTOFsplash10-000i-2900000000-650c486999d5fe3d1ec12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimenol 20V, Positive-QTOFsplash10-000i-9600000000-530a3c6807a92ba484112015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimenol 40V, Positive-QTOFsplash10-1000-9100000000-f98fa29d4e7c66542d342015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimenol 10V, Negative-QTOFsplash10-0udi-0900000000-5d08390f0ea8700a9af72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimenol 20V, Negative-QTOFsplash10-0udr-1900000000-f0f511652c8dc5b2d4922015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimenol 40V, Negative-QTOFsplash10-00kr-9700000000-5918902dc00ccb9c87cc2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimenol 10V, Positive-QTOFsplash10-001i-9100000000-094e438b4e4b554e74f72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimenol 20V, Positive-QTOFsplash10-0ars-9000000000-eacdad0bf6ff181e1dae2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimenol 40V, Positive-QTOFsplash10-014i-9000000000-075289ef77ae4eb1ca622021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimenol 10V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimenol 20V, Negative-QTOFsplash10-0udi-5900000000-c874c473771b74a8d1fa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimenol 40V, Negative-QTOFsplash10-1000-9300000000-79659716d9b897d6ab192021-10-12Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID4519990
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5368785
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available