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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:14:03 UTC
Update Date2023-02-21 17:25:31 UTC
HMDB IDHMDB0036990
Secondary Accession Numbers
  • HMDB36990
Metabolite Identification
Common Name2,6-Dimethyl-3,7-octadiene-2,6-diol
Description2,6-Dimethyl-3,7-octadiene-2,6-diol 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 ). 2,6-Dimethyl-3,7-octadiene-2,6-diol has been detected, but not quantified in, several different foods, such as alcoholic beverages, fruits, herbs and spices, and papayas (Carica papaya). This could make 2,6-dimethyl-3,7-octadiene-2,6-diol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,6-Dimethyl-3,7-octadiene-2,6-diol.
Structure
Data?1677000331
Synonyms
ValueSource
(3E)-2,6-Dimethyl-3,7-octadiene-2,6-diolHMDB
(e)-2,6-Dimethyl-3,7-octadien-2,6-diolHMDB
1,5-Octadien-3,7-diol, 3,7-dimethylHMDB
2,6-Dimethyl-3,7-octadien-2,6-diolHMDB
2,6-Dimethylocta-3,7-dien-2,6-diolHMDB
2,6-Dimethylocta-3,7-diene-2,6-diolHMDB
3,7-Dimethyl-1,5-octadien-3,7-diolHMDB
3,7-Dimethyl-1,5-octadiene-3,7-diolHMDB
3,7-Dimethyloct-1,5-dien-3,7-diolHMDB
3,7-Dimethylocta-1,5-diene-3,7-diolHMDB
trans-3,7-Dimethyl-1,5-octadiene-3,7-diolHMDB
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name(3E)-2,6-dimethylocta-3,7-diene-2,6-diol
Traditional Name(3E)-2,6-dimethylocta-3,7-diene-2,6-diol
CAS Registry Number13741-21-4
SMILES
CC(C)(O)\C=C\CC(C)(O)C=C
InChI Identifier
InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3/b7-6+
InChI KeyQEOHJVNDENHRCH-VOTSOKGWSA-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
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point284.00 to 285.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility884.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.165 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.32 g/LALOGPS
logP1.62ALOGPS
logP1.38ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)17.78ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.16 m³·mol⁻¹ChemAxon
Polarizability20.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.43431661259
DarkChem[M-H]-139.40431661259
DeepCCS[M+H]+139.66430932474
DeepCCS[M-H]-136.98230932474
DeepCCS[M-2H]-172.78730932474
DeepCCS[M+Na]+148.27430932474
AllCCS[M+H]+141.432859911
AllCCS[M+H-H2O]+137.532859911
AllCCS[M+NH4]+145.132859911
AllCCS[M+Na]+146.232859911
AllCCS[M-H]-140.832859911
AllCCS[M+Na-2H]-142.632859911
AllCCS[M+HCOO]-144.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-Dimethyl-3,7-octadiene-2,6-diolCC(C)(O)\C=C\CC(C)(O)C=C1956.0Standard polar33892256
2,6-Dimethyl-3,7-octadiene-2,6-diolCC(C)(O)\C=C\CC(C)(O)C=C1165.2Standard non polar33892256
2,6-Dimethyl-3,7-octadiene-2,6-diolCC(C)(O)\C=C\CC(C)(O)C=C1197.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,6-Dimethyl-3,7-octadiene-2,6-diol,1TMS,isomer #1C=CC(C)(O)C/C=C/C(C)(C)O[Si](C)(C)C1312.3Semi standard non polar33892256
2,6-Dimethyl-3,7-octadiene-2,6-diol,1TMS,isomer #2C=CC(C)(C/C=C/C(C)(C)O)O[Si](C)(C)C1322.7Semi standard non polar33892256
2,6-Dimethyl-3,7-octadiene-2,6-diol,2TMS,isomer #1C=CC(C)(C/C=C/C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C1410.6Semi standard non polar33892256
2,6-Dimethyl-3,7-octadiene-2,6-diol,1TBDMS,isomer #1C=CC(C)(O)C/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C1554.8Semi standard non polar33892256
2,6-Dimethyl-3,7-octadiene-2,6-diol,1TBDMS,isomer #2C=CC(C)(C/C=C/C(C)(C)O)O[Si](C)(C)C(C)(C)C1558.7Semi standard non polar33892256
2,6-Dimethyl-3,7-octadiene-2,6-diol,2TBDMS,isomer #1C=CC(C)(C/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1887.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9100000000-62b55489a6a365f13a9b2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol GC-MS (2 TMS) - 70eV, Positivesplash10-009f-8950000000-bbed23a0f0617854dd082017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 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 - 2,6-Dimethyl-3,7-octadiene-2,6-diol 10V, Positive-QTOFsplash10-0udr-1900000000-bdcd9716108c365aaee62016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 20V, Positive-QTOFsplash10-0f79-8900000000-9647ea8bbd34c424f3132016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 40V, Positive-QTOFsplash10-014i-9200000000-413ac190227f1fc28d9c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 10V, Negative-QTOFsplash10-014i-0900000000-c90e7963a7487239c39d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 20V, Negative-QTOFsplash10-0gb9-1900000000-62dc38a59230a462b18d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 40V, Negative-QTOFsplash10-0uki-9800000000-fc7a5d09f49073b7ed7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 10V, Negative-QTOFsplash10-014i-0900000000-efbd93a1a83feefc94df2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 20V, Negative-QTOFsplash10-0gb9-1900000000-3ba0dddfaa3e8fc0cda12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 40V, Negative-QTOFsplash10-0pb9-9000000000-ad8a522cdf519c23d6b02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 10V, Positive-QTOFsplash10-0far-7900000000-6ae9eca16137a251e9a72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 20V, Positive-QTOFsplash10-0002-9200000000-bf266bb45625285673ec2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 40V, Positive-QTOFsplash10-004u-9100000000-361b239989a0e8dfd00d2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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 IDFDB015962
KNApSAcK IDC00052671
Chemspider ID4509333
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352451
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1603391
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.. .