Record Information
Version1.0
Creation date2010-04-08 22:06:22 UTC
Update date2020-09-17 15:31:02 UTC
Primary IDFDB004731
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Tetradecane
DescriptionTetradecane, also known as n-tetradecane, belongs to the class of organic compounds known as with the chemical formula CH3-[CH2]12-CH3. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Tetradecane is a hydrocarbon lipid molecule. Tetradecane is very hydrophobic, practically insoluble in water, and relatively neutral. Tetradecane is a mild, alkane, and waxy taste. It is found in highest concentrations within black walnuts. Tetradecane has also been detected in lemon balms, common buckwheats, cucumbers, allspices, and green bell peppers. This could make tetradecane a potential biomarker for the consumption of these foods.
CAS Number629-59-4
Structure
Thumb
Synonyms
SynonymSource
CH3-[CH2]12-CH3ChEBI
N-TetradecaneChEBI
TetradekanChEBI
Alkanes, C14-16biospider
Alkanes, C14-30biospider
n-TETRADECANE, 99%biospider
Paraffinic hydrocarbons (C14-C30)biospider
Tetradecanebiospider
Predicted Properties
PropertyValueSource
Water Solubility5.5e-05 g/LALOGPS
logP7.7ALOGPS
logP6.69ChemAxon
logS-6.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity66.22 m³·mol⁻¹ChemAxon
Polarizability29.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H30
IUPAC nametetradecane
InChI IdentifierInChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3
InChI KeyBGHCVCJVXZWKCC-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCC
Average Molecular Weight198.388
Monoisotopic Molecular Weight198.23475096
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

Biological location:

Process

Naturally occurring process:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point5.8 oC
Boiling PointNot Available
Experimental Water Solubility2.2e-06 mg/mL at 25 oCSUTTON,C & CALDER,JA (1974)
Experimental logP7.20HANSCH,C ET AL. (1995)
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)splash10-0abc-9000000000-8f0edc0c5237c5d652baSpectrum
GC-MSN-Tetradecane, non-derivatized, GC-MS Spectrumsplash10-00di-9100000000-8774faafa64b5f45d039Spectrum
GC-MSN-Tetradecane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-358738bddc4a0cb69ad1Spectrum
GC-MSN-Tetradecane, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-97d43db8a1ee2fb60342Spectrum
GC-MSN-Tetradecane, non-derivatized, GC-MS Spectrumsplash10-0002-1900000000-8c2331bed6a10288665eSpectrum
GC-MSN-Tetradecane, non-derivatized, GC-MS Spectrumsplash10-00di-9100000000-8774faafa64b5f45d039Spectrum
Predicted GC-MSN-Tetradecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056u-9600000000-36e4758fcb3823d7e905Spectrum
Predicted GC-MSN-Tetradecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-eb8b2af1449351234257Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-4900000000-18a029faab909ebe7c65Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-56d456895ddae2b6e8e4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-4a443f5b3d9b0bd54de8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-f66fa6b87036ba20f041Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-6900000000-d4c651b0bd613b63cddcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-8900000000-8268f1d54b4c6aeb249cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9000000000-162812413d7c901e5ed1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-a210d70face918684564Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-918de0f624032951fb6eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-918de0f624032951fb6eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-2900000000-e985d206a0c67793addfSpectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDN-TETRADECANE|TETRADECANE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID629-59-4
GoodScent IDrw1287041
SuperScent IDNot Available
Wikipedia IDNot Available
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
mild
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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).