Record Information
Version1.0
Creation date2010-04-08 22:10:16 UTC
Update date2019-11-26 03:07:14 UTC
Primary IDFDB012622
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTridecane
DescriptionIsolated from lime oil Tridecane is an alkane hydrocarbon with the chemical formula CH3(CH2)11CH3. It is a light, combustible colourless liquid that is used in the manufacture of paraffin products, the paper processing industry, in jet fuel research and in the rubber industry; furthermore, tridecane is used as a solvent and distillation chaser. n-tridecane is also one of the major chemicals secreted by some insects as a defense against predators. Tridecane has 802 constitutional isomers. Tridecane is found in many foods, some of which are lemon balm, lime, pepper (spice), and safflower.
CAS Number629-50-5
Structure
Thumb
Synonyms
SynonymSource
CH3-[CH2]11-CH3ChEBI
N-TridecaneChEBI
TridekanChEBI
(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylateHMDB
Alkanes, C12-14HMDB
Lipid fragmentHMDB
TRDHMDB
N-tridecanebiospider
Tridecane, n-biospider
Predicted Properties
PropertyValueSource
Water Solubility9.6e-05 g/LALOGPS
logP6.85ALOGPS
logP6.24ChemAxon
logS-6.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity61.62 m³·mol⁻¹ChemAxon
Polarizability26.96 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H28
IUPAC nametridecane
InChI IdentifierInChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3
InChI KeyIIYFAKIEWZDVMP-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCC
Average Molecular Weight184.3614
Monoisotopic Molecular Weight184.219100896
Classification
Description belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Environmental role:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 84.69%; H 15.31%DFC
Melting PointFp -5.5°DFC
Boiling PointBp15 114°DFC
Experimental Water Solubility4.7e-06 mg/mL at 25 oCCOATES,M et al. (1985)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00di-9100000000-e02925c17a895ade560bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-562483fea4bbcff9f5aaJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-4ac0138633416b7e1a3cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-0ce01dfea4481d77cbe6JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-001i-3900000000-f603ed062b076f6497beJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00di-9100000000-e02925c17a895ade560bJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abm-9400000000-2c3735e07b32c6c6b4caJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-8079a05e43e9bd02a1d9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-4900000000-05a61cd09db39cf83d9eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-86f0930544216341fffcJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-070d391ddaf16d606333JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-071c96e42609ae254661JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-6900000000-3b868142f127b511f3bdJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-9b4e58268ac1e421eaa7JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID11882
ChEMBL IDCHEMBL135694
KEGG Compound IDC13834
Pubchem Compound ID12388
Pubchem Substance IDNot Available
ChEBI ID35998
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34284
CRC / DFC (Dictionary of Food Compounds) IDHJL22-S:HJL22-S
EAFUS IDNot Available
Dr. Duke IDTRIDECANE|3-TRIDECANE|N-TRIDECANE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDTRD
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID629-50-5
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDTridecane
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
alkane
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
Files
MSDSshow
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).