Record Information
Version1.0
Creation date2010-04-08 22:12:42 UTC
Update date2019-11-26 03:13:52 UTC
Primary IDFDB016870
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene
Description1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene, also known as 7-(3,4-dimethyl-1,3-cyclohexadienyl)-2-methyl-3-heptene, belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene is possibly neutral. 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene has been detected, but not quantified in, herbs and spices. This could make 1,2-dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene a potential biomarker for the consumption of these foods.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
7-(3,4-Dimethyl-1,3-cyclohexadienyl)-2-methyl-3-hepteneHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.021 g/LALOGPS
logP6.12ALOGPS
logP5.27ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity75.96 m³·mol⁻¹ChemAxon
Polarizability28.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC16H26
IUPAC name1,2-dimethyl-4-[(4E)-6-methylhept-4-en-1-yl]cyclohexa-1,3-diene
InChI IdentifierInChI=1S/C16H26/c1-13(2)8-6-5-7-9-16-11-10-14(3)15(4)12-16/h6,8,12-13H,5,7,9-11H2,1-4H3/b8-6+
InChI KeyXYIGWLWHEYDGNU-SOFGYWHQSA-N
Isomeric SMILESCC(C)\C=C\CCCC1=CC(C)=C(C)CC1
Average Molecular Weight218.3776
Monoisotopic Molecular Weight218.203450832
Classification
Description belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 88.00%; H 12.00%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pc0-8930000000-a653bad68a25d774b81aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-f63feae06496bc09cdf6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0190000000-74da5314c31db3253906JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-4920000000-1bf3f53732abb5d550e2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1690000000-74d27c851a0919d90329JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02ta-4910000000-4e0baa3bd3a4a1c3307fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9700000000-8b22b318937ee3a17085JSpectraViewer
ChemSpider ID30777202
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37740
CRC / DFC (Dictionary of Food Compounds) IDKTP12-I:KTP12-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference