Record Information
Version1.0
Creation date2010-04-08 22:10:16 UTC
Update date2020-09-17 15:31:06 UTC
Primary IDFDB012620
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLignocerane
DescriptionTetracosane, also called lignocerane or n-tetracosane, is a straight-chain alkane containing 24 carbon atoms. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons with, they have the general formula CH3-[CH2]22-CH3, and consist entirely of hydrogen atoms and saturated carbon atoms. Tetracosane is a hydrocarbon lipid molecule. Tetracosane is a colourless and waxy crystal, that is very hydrophobic, practically insoluble in water, and relatively neutral. Tetracosane has been found in lindens, citrus, sunflowers, allspices, and papaya. This could make tetracosane a potential biomarker for the consumption of these foods. As a volatile oil component, tetracosane has been found in the essential oils from plants, such as dill (PMID: 25154406).
CAS Number646-31-1
Structure
Thumb
Synonyms
SynonymSource
CH3-[CH2]22-CH3ChEBI
N-TetracosaneChEBI
Lignoceranedb_source
n-Tetracosanebiospider
Predicted Properties
PropertyValueSource
Water Solubility4.6e-06 g/LALOGPS
logP10.43ALOGPS
logP11.13ChemAxon
logS-7.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity112.23 m³·mol⁻¹ChemAxon
Polarizability50.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC24H50
IUPAC nametetracosane
InChI IdentifierInChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
InChI KeyPOOSGDOYLQNASK-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCCCCCCCC
Average Molecular Weight338.6538
Monoisotopic Molecular Weight338.3912516
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:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 85.12%; H 14.88%DFC
Melting PointMp 54° (51°)DFC
Boiling PointBp10 231°DFC
Experimental Water SolubilityNot Available
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)splash10-000i-9500000000-6546889d1829615d6588JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9100000000-800fccba1318c9c04367JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abc-9100000000-5f5f24490eda4e1b4d66JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-eb1df71fee79807844a1JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-9500000000-6546889d1829615d6588JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-9400000000-9ef8f6a840d98acab5c7JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000g-8960000000-119f3afd52cf9733cac8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-7fb240896e91309e7132JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-5879000000-4a911e13fd61f676eed7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9680000000-7d0351f2f4334352d067JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-0d86d257e0ef70549daaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0009000000-b5f7114eaabf3cf6d4bbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007c-4894000000-a5dc61a23467e076dfb0JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0abc-9200000000-d8ee67cc860f342c394cJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID12072
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12592
Pubchem Substance IDNot Available
ChEBI ID32936
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34282
CRC / DFC (Dictionary of Food Compounds) IDHJL13-Q:HJL13-Q
EAFUS IDNot Available
Dr. Duke IDTETRACOSANE|N-TETRACOSANE
BIGG IDNot Available
KNApSAcK IDC00032307
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDTetracosane
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
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).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.