Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:54:34 UTC
Update Date2022-03-07 03:17:46 UTC
HMDB IDHMDB0061789
Secondary Accession Numbers
  • HMDB61789
Metabolite Identification
Common Name2,6-Dimethyl-2,4,6-octatriene
Description2,6-Dimethyl-2,4,6-octatriene belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. 2,6-Dimethyl-2,4,6-octatriene is possibly neutral.
Structure
Data?1563866231
SynonymsNot Available
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name2,6-dimethylocta-2,4,6-triene
Traditional Name2,6-dimethyl-octa-2,4,6-triene
CAS Registry NumberNot Available
SMILES
CC=C(C)C=CC=C(C)C
InChI Identifier
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3
InChI KeyGQVMHMFBVWSSPF-UHFFFAOYSA-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
  • Branched unsaturated hydrocarbon
  • Alkatriene
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
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 Solubility0.48 g/LALOGPS
logP4.36ALOGPS
logP3.42ChemAxon
logS-2.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.52 m³·mol⁻¹ChemAxon
Polarizability18.04 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]+134.54331661259
DarkChem[M-H]-131.7531661259
DeepCCS[M+H]+137.5330932474
DeepCCS[M-H]-134.83530932474
DeepCCS[M-2H]-171.35830932474
DeepCCS[M+Na]+146.71130932474
AllCCS[M+H]+129.232859911
AllCCS[M+H-H2O]+124.932859911
AllCCS[M+NH4]+133.232859911
AllCCS[M+Na]+134.432859911
AllCCS[M-H]-128.532859911
AllCCS[M+Na-2H]-130.632859911
AllCCS[M+HCOO]-133.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-Dimethyl-2,4,6-octatrieneCC=C(C)C=CC=C(C)C1409.8Standard polar33892256
2,6-Dimethyl-2,4,6-octatrieneCC=C(C)C=CC=C(C)C1087.0Standard non polar33892256
2,6-Dimethyl-2,4,6-octatrieneCC=C(C)C=CC=C(C)C1129.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene GC-MS (Non-derivatized) - 70eV, Positivesplash10-05i3-9300000000-6803c5aec9b7471232292017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 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-2,4,6-octatriene 10V, Positive-QTOFsplash10-000i-3900000000-568bf0e6523964538a2c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 20V, Positive-QTOFsplash10-00kr-9400000000-95598295eb99b04c65be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 40V, Positive-QTOFsplash10-0uxr-9000000000-590049ddc8eb5a35bf5f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 10V, Negative-QTOFsplash10-000i-0900000000-a4739c0d05c12a3bc3ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 20V, Negative-QTOFsplash10-000i-1900000000-78a25bb797b370a39f8f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 40V, Negative-QTOFsplash10-014i-9600000000-9928cbbb5fa1200f4f552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 10V, Negative-QTOFsplash10-000i-0900000000-efb2ccdf7ec684be7ec02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 20V, Negative-QTOFsplash10-000i-0900000000-d0df8bba9aea5d4ee5992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 40V, Negative-QTOFsplash10-014l-9000000000-749e71535a33d75a69382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 10V, Positive-QTOFsplash10-05o0-9200000000-45090ca10e8536a84b922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 20V, Positive-QTOFsplash10-00lr-9000000000-cf1269fdbb188d6bf5a12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4,6-octatriene 40V, Positive-QTOFsplash10-0v00-9000000000-b77b4645d9ce6c95a53d2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB006262
KNApSAcK IDNot Available
Chemspider ID12137
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5368821
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 References
  1. Kishimoto K, Matsui K, Ozawa R, Takabayashi J: Volatile C6-aldehydes and Allo-ocimene activate defense genes and induce resistance against Botrytis cinerea in Arabidopsis thaliana. Plant Cell Physiol. 2005 Jul;46(7):1093-102. Epub 2005 May 6. [PubMed:15879447 ]
  2. UniProt P38418 : Lipoxygenase 2, chloroplastic [Link]
  3. Hanspeter Pfander, Bruno Traber, 'Process for making metabolites of lycopene.' U.S. Patent US6008417, issued June, 1977. [Link]