1-Tridecene-3,5,7,9,11-pentayne (CHEM029306)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:04:46 UTC
Update Date2016-11-09 01:18:51 UTC
Accession NumberCHEM029306
Identification
Common Name1-Tridecene-3,5,7,9,11-pentayne
ClassSmall Molecule
DescriptionA pentayne that is tridecane which carries a double bond at position 1 and triple bonds at positions 3,5,7,9 and 11. It is a natural product which exhibits ovicidal and nematicidal activities.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Tridecen-3,5,7,9,11-pentayneChEBI
1-Tridecene-3,5,7,9,11-pentyneChEBI
Tridec-1-ene-3,5,7,9,11-pentayneKegg
Chemical FormulaC13H6
Average Molecular Mass162.187 g/mol
Monoisotopic Mass162.047 g/mol
CAS Registry Number2060-59-5
IUPAC Nametridec-1-en-3,5,7,9,11-pentayne
Traditional Nametridec-1-en-3,5,7,9,11-pentayne
SMILESCC#CC#CC#CC#CC#CC=C
InChI IdentifierInChI=1S/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3
InChI KeyKKBHBCOJHHCOCL-UHFFFAOYSA-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 Descriptors
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 Solubility0.0094 g/LALOGPS
logP4.54ALOGPS
logP3.86ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity58.47 m³·mol⁻¹ChemAxon
Polarizability20.33 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-6900000000-486050adb6f79cbb999cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-30928f373c61dfca2bdcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2900000000-4b46be65697ce063ca70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fft-9400000000-161178cd004f084d6ffaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-65f2b3cf57ff6e6dbe68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-2e074fa85da1876f8f30Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dj-4900000000-95a2ad7d11f4e099742eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-219c9fce0e9a7d0f991dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-c72c7a5990f93dd0a1c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p9-0900000000-4566cd0e4b686c8d9b0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-8900000000-9ef9e8fd2876cce28a29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9300000000-80ce4e1db90ad45b40f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9600000000-ee61f683721e8c3bc472Spectrum
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 IDHMDB0035400
FooDB IDFDB014075
Phenol Explorer IDNot Available
KNApSAcK IDC00001298
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID390227
ChEBI ID9699
PubChem Compound ID441552
Kegg Compound IDC08464
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10821050
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=14252071
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22474978
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26009695
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=32226639
6. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.