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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:45:54 UTC
Update Date2022-03-07 02:56:31 UTC
HMDB IDHMDB0040228
Secondary Accession Numbers
  • HMDB40228
Metabolite Identification
Common Name1,1-Diethoxy-3,7-dimethyl-2,6-octadiene
Description1,1-Diethoxy-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-Diethoxy-3,7-dimethyl-2,6-octadiene.
Structure
Data?1563863509
Synonyms
ValueSource
(2E)-1,1-Diethoxy-3,7-dimethylocta-2,6-dieneHMDB
1,1-Diethoxy-3,7-dimethylocta-2,6-dieneHMDB
2,6-Octadienal, 3,7-dimethyl-, diethyl acetalHMDB
3,7-Dimethyl-2,6-octadienal diethyl acetalHMDB
Citral diethyl acetalHMDB
FEMA 2304HMDB
Chemical FormulaC14H26O2
Average Molecular Weight226.355
Monoisotopic Molecular Weight226.193280076
IUPAC Name(6Z)-8,8-diethoxy-2,6-dimethylocta-2,6-diene
Traditional Name(6Z)-8,8-diethoxy-2,6-dimethylocta-2,6-diene
CAS Registry Number7492-66-2
SMILES
CCOC(OCC)\C=C(\C)CCC=C(C)C
InChI Identifier
InChI=1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3/b13-11-
InChI KeyNTXGFKWLJFHGGJ-QBFSEMIESA-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

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point140.00 to 142.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility2.45 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.585 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.052 g/LALOGPS
logP3.93ALOGPS
logP4.14ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity71.21 m³·mol⁻¹ChemAxon
Polarizability28.34 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]+157.75631661259
DarkChem[M-H]-154.3131661259
DeepCCS[M+H]+158.75230932474
DeepCCS[M-H]-156.39430932474
DeepCCS[M-2H]-190.21530932474
DeepCCS[M+Na]+165.19730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1-Diethoxy-3,7-dimethyl-2,6-octadieneCCOC(OCC)\C=C(\C)CCC=C(C)C1735.1Standard polar33892256
1,1-Diethoxy-3,7-dimethyl-2,6-octadieneCCOC(OCC)\C=C(\C)CCC=C(C)C1422.5Standard non polar33892256
1,1-Diethoxy-3,7-dimethyl-2,6-octadieneCCOC(OCC)\C=C(\C)CCC=C(C)C1460.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene GC-MS (Non-derivatized) - 70eV, Positivesplash10-06di-7910000000-e048b2a2ea1e693eb7352017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Diethoxy-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-Diethoxy-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-Diethoxy-3,7-dimethyl-2,6-octadiene 10V, Positive-QTOFsplash10-004i-1960000000-3d681331dad3a65dfd362017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 20V, Positive-QTOFsplash10-052b-9600000000-eee722c07daaf68b27842017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 40V, Positive-QTOFsplash10-066r-9100000000-feca9da99bcbc4de55482017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 10V, Negative-QTOFsplash10-004i-1290000000-c1862c283c6f8090f5302017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 20V, Negative-QTOFsplash10-004i-4940000000-22705418e4a72787f1c62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 40V, Negative-QTOFsplash10-0fmj-3900000000-50c9990197b2b5ffddb22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 10V, Negative-QTOFsplash10-004i-0390000000-90d7b4769edc61ab79072021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 20V, Negative-QTOFsplash10-0007-9800000000-88181c935011774cc7092021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 40V, Negative-QTOFsplash10-0udj-1900000000-d95aa809c74f6385e1222021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 10V, Positive-QTOFsplash10-01s9-4910000000-de8ff7c76458b5c7f3a02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 20V, Positive-QTOFsplash10-001r-9600000000-0aeec7d4dd2edd3ca4222021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 40V, Positive-QTOFsplash10-05nf-9200000000-e7f60ea79911450da2d32021-09-24Wishart 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 IDFDB019942
KNApSAcK IDNot Available
Chemspider ID4696983
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5772036
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1002571
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.