(E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne (CHEM032101)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:08:28 UTC
Update Date2016-11-09 01:19:24 UTC
Accession NumberCHEM032101
Identification
Common Name(E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne
ClassSmall Molecule
Description(3Z,5E,11E)-1,3,5,11-Tridecatetraene-7,9-diyne is found in fats and oils. (3Z,5E,11E)-1,3,5,11-Tridecatetraene-7,9-diyne is isolated from Carthamus tinctorius (safflower).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(e,e,e)-1,3,5,11-Tridecatriene-7,9-diyneHMDB
1,3(e),5(e),11(e)-Tridecatetraen-7,9-diyneHMDB
1,3,5,11-Tridecatetraene-7,9-diyneHMDB
1,3,5,11-Tridecatetraene-7,9-diyne isomer # 2HMDB
1,3,5,7-Tridecatetraene-7,9-diyne isomer # 1HMDB
3,6-Bis[trichloromethyl]pyridazineHMDB
5-[P-chlorobenzylidenamino]-2,4-Dichlorobenzoic acidHMDB
Chemical FormulaC13H12
Average Molecular Mass168.234 g/mol
Monoisotopic Mass168.094 g/mol
CAS Registry Number17091-00-8
IUPAC Name(3E,5Z,11Z)-trideca-1,3,5,11-tetraen-7,9-diyne
Traditional Name(3E,5Z,11Z)-trideca-1,3,5,11-tetraen-7,9-diyne
SMILESC\C=C/C#CC#C\C=C/C=C/C=C
InChI IdentifierInChI=1S/C13H12/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7,9,11H,1H2,2H3/b6-4-,7-5+,11-9-
InChI KeyASVIELUINMCNMW-SZFGQAOXSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassEnynes
Direct ParentEnynes
Alternative Parents
Substituents
  • Enyne
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Acyclic olefin
  • Acyclic acetylene
  • Acetylene
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.0068 g/LALOGPS
logP4.53ALOGPS
logP4.02ChemAxon
logS-4.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity63.73 m³·mol⁻¹ChemAxon
Polarizability20.89 ųChemAxon
Number of Rings0ChemAxon
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, Positivesplash10-0gbc-5900000000-4ddec32acd7b949ce0b1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-ec95b1259274dc916898Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-5900000000-0532785e1499262fbd9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9200000000-a314a28096aea3410c77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-5281d390e6939c6071c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-a6a1402dac4248e7de9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uxr-8900000000-51c25fa7fe7cd935b6abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-05aecce78fb6c7de11ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-a4bf2ac6d945ee06954fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p9-7900000000-420cf65b5669f0dd5bedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-7900000000-d2c6080941ed8edd64e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ftu-9400000000-578888109222520363dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-9200000000-fad45cf90ee34ad133c1Spectrum
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 IDHMDB0038754
FooDB IDFDB018168
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777290
ChEBI IDNot Available
PubChem Compound ID131752453
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.