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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:32:36 UTC
Update Date2023-02-21 17:25:48 UTC
HMDB IDHMDB0037304
Secondary Accession Numbers
  • HMDB37304
Metabolite Identification
Common Name(±)-2,6-Dimethyl-6-hepten-1-ol
Description(±)-2,6-Dimethyl-6-hepten-1-ol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, (±)-2,6-dimethyl-6-hepten-1-ol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (±)-2,6-Dimethyl-6-hepten-1-ol.
Structure
Data?1677000348
SynonymsNot Available
Chemical FormulaC9H18O
Average Molecular Weight142.2386
Monoisotopic Molecular Weight142.135765198
IUPAC Name2,6-dimethylhept-6-en-1-ol
Traditional Name2,6-dimethylhept-6-en-1-ol
CAS Registry Number36806-46-9
SMILES
CC(CO)CCCC(C)=C
InChI Identifier
InChI=1S/C9H18O/c1-8(2)5-4-6-9(3)7-10/h9-10H,1,4-7H2,2-3H3
InChI KeyGUIBQTSZYLPXBH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point62.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility640.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.731 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.3 g/LALOGPS
logP2.73ALOGPS
logP2.44ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)17.42ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity44.74 m³·mol⁻¹ChemAxon
Polarizability18.14 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]+134.38431661259
DarkChem[M-H]-128.90831661259
DeepCCS[M+H]+138.8730932474
DeepCCS[M-H]-136.05730932474
DeepCCS[M-2H]-172.79630932474
DeepCCS[M+Na]+147.89330932474
AllCCS[M+H]+135.332859911
AllCCS[M+H-H2O]+131.332859911
AllCCS[M+NH4]+139.132859911
AllCCS[M+Na]+140.232859911
AllCCS[M-H]-137.432859911
AllCCS[M+Na-2H]-139.932859911
AllCCS[M+HCOO]-142.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(??)-2,6-Dimethyl-6-hepten-1-olCC(CO)CCCC(C)=C1584.0Standard polar33892256
(??)-2,6-Dimethyl-6-hepten-1-olCC(CO)CCCC(C)=C1088.4Standard non polar33892256
(??)-2,6-Dimethyl-6-hepten-1-olCC(CO)CCCC(C)=C1093.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(??)-2,6-Dimethyl-6-hepten-1-ol,1TMS,isomer #1C=C(C)CCCC(C)CO[Si](C)(C)C1197.9Semi standard non polar33892256
(??)-2,6-Dimethyl-6-hepten-1-ol,1TBDMS,isomer #1C=C(C)CCCC(C)CO[Si](C)(C)C(C)(C)C1400.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0536-9200000000-0a051a22b00eb927ff442017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-0kmv-9600000000-069782c531f39ea6f2922017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 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-6-hepten-1-ol 10V, Positive-QTOFsplash10-004l-1900000000-c45d4e8eb0d8a05f53c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 20V, Positive-QTOFsplash10-004i-6900000000-4b7a0ec886788e9cc78f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 40V, Positive-QTOFsplash10-066u-9100000000-23f26b296134e53417502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 10V, Negative-QTOFsplash10-0006-0900000000-2cc7ce6a1643163c0ae72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 20V, Negative-QTOFsplash10-0006-0900000000-9d92bc1a3ec8a0839ddc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 40V, Negative-QTOFsplash10-0bta-9400000000-4a2fe652074c672f2e3e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 10V, Positive-QTOFsplash10-06di-9100000000-339d6955a5db1a1ccb3f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 20V, Positive-QTOFsplash10-05o0-9000000000-4e75d4611d064365e0bb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 40V, Positive-QTOFsplash10-05mo-9000000000-b7a6f1e2f722339af70e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 10V, Negative-QTOFsplash10-006x-0900000000-08157f80482c51e719542021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 20V, Negative-QTOFsplash10-00di-0900000000-57b836fbd8c228df2a182021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 40V, Negative-QTOFsplash10-05mn-9400000000-a9796542048ac68b958f2021-09-25Wishart 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
  • 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 IDFDB018110
KNApSAcK IDNot Available
Chemspider ID148508
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound169818
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037321
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.