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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:53:26 UTC
Update Date2021-10-13 08:26:26 UTC
HMDB IDHMDB0040361
Secondary Accession Numbers
  • HMDB40361
Metabolite Identification
Common Name1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene
Description1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene.
Structure
Data?1563863542
Synonyms
ValueSource
1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene, 9ciHMDB
Citral dimethyl acetalHMDB
FEMA 2305HMDB
Chemical FormulaC12H22O2
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
IUPAC Name(6Z)-8,8-dimethoxy-2,6-dimethylocta-2,6-diene
Traditional Name(6Z)-8,8-dimethoxy-2,6-dimethylocta-2,6-diene
CAS Registry Number7549-37-3
SMILES
COC(OC)\C=C(\C)CCC=C(C)C
InChI Identifier
InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3/b11-9-
InChI KeyZSKAJFSSXURRGL-LUAWRHEFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point105.00 to 106.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility23.74 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.566 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP10(3.13) g/LALOGPS
logP10(3.42) g/LChemAxon
logS10(-3) g/LALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity61.71 m³·mol⁻¹ChemAxon
Polarizability24.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+151.85331661259
DarkChem[M-H]-147.94331661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1-Dimethoxy-3,7-dimethyl-2,6-octadieneCOC(OC)\C=C(\C)CCC=C(C)C1809.0Standard polar33892256
1,1-Dimethoxy-3,7-dimethyl-2,6-octadieneCOC(OC)\C=C(\C)CCC=C(C)C1313.6Standard non polar33892256
1,1-Dimethoxy-3,7-dimethyl-2,6-octadieneCOC(OC)\C=C(\C)CCC=C(C)C1322.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene EI-B (Non-derivatized)splash10-00xu-9200000000-3a4f5968d8c2a3615e4d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene EI-B (Non-derivatized)splash10-00xu-9200000000-3a4f5968d8c2a3615e4d2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9700000000-5775dc5225db224863602017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 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 - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 10V, Positive-QTOFsplash10-0002-0900000000-05edc4a33af975a2d1152017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 20V, Positive-QTOFsplash10-0a4i-5900000000-10a8a0b1315098cb0d7f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 40V, Positive-QTOFsplash10-066r-9100000000-5cc249bec305bda89ff12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 10V, Negative-QTOFsplash10-0002-0900000000-8e9e7295b8b79c276b112017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 20V, Negative-QTOFsplash10-0002-0900000000-041d9c9dbf9c945080ee2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 40V, Negative-QTOFsplash10-05fr-1900000000-319e3d3bf9c0025446e62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 10V, Negative-QTOFsplash10-006t-0900000000-63c75f154362dbed106f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 20V, Negative-QTOFsplash10-00di-0900000000-04000f10fc3dcc2c15ed2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 40V, Negative-QTOFsplash10-00bd-1900000000-0de350952c133979c4992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 10V, Positive-QTOFsplash10-0ce9-9800000000-2eb9bc097a17ef3a1b162021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 20V, Positive-QTOFsplash10-001i-9100000000-c8d7b7839a2cdb3394bc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 40V, Positive-QTOFsplash10-05mo-9100000000-b4cb3e2bad7a91d042412021-09-24Wishart 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 IDFDB020090
KNApSAcK IDC00054023
Chemspider ID4509326
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352436
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003452
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.