(6E,8E)-4,6,8-Megastigmatriene (CHEM029114)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:56:22 UTC
Update Date2016-11-09 01:18:49 UTC
Accession NumberCHEM029114
Identification
Common Name(6E,8E)-4,6,8-Megastigmatriene
ClassSmall Molecule
Description(6Z,8E)-4,6,8-Megastigmatriene is found in fruits. (6Z,8E)-4,6,8-Megastigmatriene is a constituent of Passiflora edulis (passionfruit)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(6Z)-6-[(2E)-2-Butenylidene]-1,5,5-trimethyl-1-cyclohexeneHMDB
6-(2-Buten-1-ylidene)-1,5,5-trimethyl-cyclohexeneHMDB
6-(2-Butenylidene)-1,5,5-trimethyl-(e,e)-cyclohexeneHMDB
6-(2-Butenylidene)-1,5,5-trimethyl-(e,Z)-cyclohexeneHMDB
6-(2-Butenylidene)-1,5,5-trimethyl-cyclohexeneHMDB
Megastigme-4,6(e),8(e)-trieneHMDB
Chemical FormulaC13H20
Average Molecular Mass176.298 g/mol
Monoisotopic Mass176.157 g/mol
CAS Registry Number51468-86-1
IUPAC Name(6Z)-6-[(2E)-but-2-en-1-ylidene]-1,5,5-trimethylcyclohex-1-ene
Traditional Name(6Z)-6-[(2E)-but-2-en-1-ylidene]-1,5,5-trimethylcyclohex-1-ene
SMILESC\C=C\C=C1/C(C)=CCCC1(C)C
InChI IdentifierInChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8-9H,7,10H2,1-4H3/b6-5+,12-9+
InChI KeyBYDQKMZEOZVIJM-HFACTSAFSA-N
Chemical Taxonomy
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
  • Cycloalkene
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.052 g/LALOGPS
logP5.84ALOGPS
logP3.99ChemAxon
logS-3.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.35 m³·mol⁻¹ChemAxon
Polarizability22.61 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dj-1900000000-2b5b68cf798cac1ffffaSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-f23e1e2dc8701119c33dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fbi-6900000000-c5074dd62d3ffd97f92cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9200000000-5e0e71faa9899ae7ea1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-b29eaea386879dcf0238Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-0865ab6406b6f753060cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2900000000-93ae934e9f005cfe0594Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-ede59aa66a186e1194f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00y3-6900000000-c007d86dec168f315812Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9300000000-73e0679c706891589e23Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-ffd9ab13676ace253126Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-75c5260cf280ee869cd3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0900000000-41c3a4d72ffd58e12439Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0035180
FooDB IDFDB013821
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4520530
ChEBI IDNot Available
PubChem Compound ID5369483
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.