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Showing Compound Tridecane (FDB012622)

Record Information
Version1.0
Creation date2010-04-08 22:10:16 UTC
Update date2020-09-17 15:31:02 UTC
Primary IDFDB012622
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTridecane
DescriptionTridecane, also known as tridekan, is an alkane hydrocarbon with the chemical formula CH3(CH2)11CH3. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Tridecane has 802 constitutional isomers. Tridecane is a hydrocarbon lipid molecule. Tridecane is a light, combustible colourless liquid and a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Abelmoschus esculentus (L.) Moench. and Abelmoschus moschatus Medik (PMID: 23768323), and Bidens pilosa var. radiate (PMID: 24010324). It 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. Tridecane is also one of the major chemicals secreted by some insects as a defense against predators. For example, the secretions of the earwig larvae Forficula Auricularia, which contained tridecane, inhibited the feeding of ant species Myrmica rubra (PMID: 24879968).
CAS Number629-50-5
Structure
Thumb
MOLSDFPDBSMILESInChI
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
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-9b4e58268ac1e421eaa72015-03-01View Spectrum
GC-MSTridecane, non-derivatized, GC-MS Spectrumsplash10-00di-9100000000-e02925c17a895ade560bSpectrum
GC-MSTridecane, non-derivatized, GC-MS Spectrumsplash10-0596-9000000000-562483fea4bbcff9f5aaSpectrum
GC-MSTridecane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-4ac0138633416b7e1a3cSpectrum
GC-MSTridecane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-0ce01dfea4481d77cbe6Spectrum
GC-MSTridecane, non-derivatized, GC-MS Spectrumsplash10-001i-3900000000-f603ed062b076f6497beSpectrum
GC-MSTridecane, non-derivatized, GC-MS Spectrumsplash10-00di-9100000000-e02925c17a895ade560bSpectrum
Predicted GC-MSTridecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0abm-9400000000-2c3735e07b32c6c6b4caSpectrum
Predicted GC-MSTridecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTridecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-8079a05e43e9bd02a1d92015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-4900000000-05a61cd09db39cf83d9e2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-86f0930544216341fffc2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-070d391ddaf16d6063332015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-071c96e42609ae2546612015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-6900000000-3b868142f127b511f3bd2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0k9i-9600000000-c61715af80b820df71642021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-f16a65faf0726abeea342021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-bcde98356b997aa826152021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-db390682349bf97573f32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-db390682349bf97573f32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-3900000000-1d9ddcb43b2003c4ab9d2021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
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 ReferenceNot Available