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Showing Compound 1-Tridecene-3,5,7,9,11-pentayne (FDB014075)

Record Information
Version1.0
Creation date2010-04-08 22:11:04 UTC
Update date2019-11-26 03:09:29 UTC
Primary IDFDB014075
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Tridecene-3,5,7,9,11-pentayne
Description1-Tridecene-3,5,7,9,11-pentayne belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group. Thus, 1-tridecene-3,5,7,9,11-pentayne is considered to be a hydrocarbon. 1-Tridecene-3,5,7,9,11-pentayne is found, on average, in the highest concentration within safflowers (Carthamus tinctorius). 1-Tridecene-3,5,7,9,11-pentayne has also been detected, but not quantified in, several different foods, such as fats and oils, herbs and spices, green tea, teas (Camellia sinensis), and burdocks (Arctium lappa). This could make 1-tridecene-3,5,7,9,11-pentayne a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 1-Tridecene-3,5,7,9,11-pentayne.
CAS Number81900-91-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H6
IUPAC nametridec-1-en-3,5,7,9,11-pentayne
InChI IdentifierInChI=1S/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3
InChI KeyKKBHBCOJHHCOCL-UHFFFAOYSA-N
Isomeric SMILESCC#CC#CC#CC#CC#CC=C
Average Molecular Weight162.1867
Monoisotopic Molecular Weight162.046950192
Classification
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
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-Tridecene-3,5,7,9,11-pentayne, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-6900000000-486050adb6f79cbb999cSpectrum
Predicted GC-MS1-Tridecene-3,5,7,9,11-pentayne, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-30928f373c61dfca2bdc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2900000000-4b46be65697ce063ca702016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fft-9400000000-161178cd004f084d6ffa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-65f2b3cf57ff6e6dbe682016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-2e074fa85da1876f8f302016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dj-4900000000-95a2ad7d11f4e099742e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-219c9fce0e9a7d0f991d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-c72c7a5990f93dd0a1c12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p9-0900000000-4566cd0e4b686c8d9b0c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-8900000000-9ef9e8fd2876cce28a292021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9300000000-80ce4e1db90ad45b40f42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9600000000-ee61f683721e8c3bc4722021-09-24View Spectrum
NMRNot Available
ChemSpider ID390227
ChEMBL IDNot Available
KEGG Compound IDC08464
Pubchem Compound ID441552
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35400
CRC / DFC (Dictionary of Food Compounds) IDJNP53-U:JNP53-U
EAFUS IDNot Available
Dr. Duke ID1-TRIDECENE-3,5,7,9,11-PENTAYNE
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
Processing...
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).