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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 19:05:22 UTC
Update Date2019-07-31 22:49:30 UTC
HMDB IDHMDB0034284
Secondary Accession Numbers
  • HMDB34284
Metabolite Identification
Common NameTridecane
DescriptionTridecane is found in allspice. Tridecane is isolated 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
Structure
Data?1563862539
Synonyms
ValueSource
CH3-[CH2]11-CH3ChEBI
N-TridecaneChEBI
TridekanChEBI
(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylateHMDB
Alkanes, C12-14HMDB
Lipid fragmentHMDB
TRDHMDB
Chemical FormulaC13H28
Average Molecular Weight184.3614
Monoisotopic Molecular Weight184.219100896
IUPAC Nametridecane
Traditional Nametridecane
CAS Registry Number629-50-5
SMILES
CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3
InChI KeyIIYFAKIEWZDVMP-UHFFFAOYSA-N
Chemical Taxonomy
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:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-5.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.7e-06 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
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
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00di-9100000000-e02925c17a895ade560bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-562483fea4bbcff9f5aaSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-4ac0138633416b7e1a3cSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-0ce01dfea4481d77cbe6Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-001i-3900000000-f603ed062b076f6497beSpectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00di-9100000000-e02925c17a895ade560bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abm-9400000000-2c3735e07b32c6c6b4caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-8079a05e43e9bd02a1d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-4900000000-05a61cd09db39cf83d9eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-86f0930544216341fffcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-070d391ddaf16d606333Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-071c96e42609ae254661Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-6900000000-3b868142f127b511f3bdSpectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-9b4e58268ac1e421eaa7Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Breath
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Adult (>18 years old)Not Specified
Normal
details
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not Quantified Adult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not Quantified Children (1-13 years old)Not SpecifiedAsthma details
Associated Disorders and Diseases
Disease References
Asthma
  1. Dallinga JW, Robroeks CM, van Berkel JJ, Moonen EJ, Godschalk RW, Jobsis Q, Dompeling E, Wouters EF, van Schooten FJ: Volatile organic compounds in exhaled breath as a diagnostic tool for asthma in children. Clin Exp Allergy. 2010 Jan;40(1):68-76. doi: 10.1111/j.1365-2222.2009.03343.x. Epub 2009 Sep 28. [PubMed:19793086 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012622
KNApSAcK IDC00048561
Chemspider ID11882
KEGG Compound IDC13834
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTridecane
METLIN IDNot Available
PubChem Compound12388
PDB IDTRD
ChEBI ID35998
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .