(E)-1,11-Tridecadiene-3,5,7,9-tetrayne (CHEM027762)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:57:56 UTC
Update Date2016-11-09 01:18:31 UTC
Accession NumberCHEM027762
Identification
Common Name(E)-1,11-Tridecadiene-3,5,7,9-tetrayne
ClassSmall Molecule
Description(Z)-1,11-Tridecadiene-3,5,7,9-tetrayne is found in fats and oils. (Z)-1,11-Tridecadiene-3,5,7,9-tetrayne is isolated from Carthamus tinctorius (safflower).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC13H8
Average Molecular Mass164.203 g/mol
Monoisotopic Mass164.063 g/mol
CAS Registry Number26130-86-9
IUPAC Name(11Z)-trideca-1,11-dien-3,5,7,9-tetrayne
Traditional Name(11Z)-trideca-1,11-dien-3,5,7,9-tetrayne
SMILESC\C=C/C#CC#CC#CC#CC=C
InChI IdentifierInChI=1S/C13H8/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6H,1H2,2H3/b6-4-
InChI KeyKBEMPFYJJCTZIG-XQRVVYSFSA-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 Solubility0.0083 g/LALOGPS
logP4.43ALOGPS
logP3.92ChemAxon
logS-4.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity60.22 m³·mol⁻¹ChemAxon
Polarizability20.37 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, Positivesplash10-03di-6900000000-6c5cd3f55299190901a0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-717095a5b4b680a95ef0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-883b794de173a66e2e97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dj-7900000000-9a364f7681d72ac0d46dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-99c70a792acb0208cfafSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-99c9ffa18d22bccbc586Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-022i-1900000000-ed03bdc237de3670ed1dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-dace9c5a69695fc788f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3900000000-248cb1b391788f883d07Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ug0-9500000000-8afd55b939036b0826f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-6900000000-53b0057f5b2e26d31878Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9200000000-85b8945df8abe9239f06Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9500000000-81311098876f11fd1db9Spectrum
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 IDHMDB0033582
FooDB IDFDB011670
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4509560
ChEBI IDNot Available
PubChem Compound ID5352703
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.