N-Tricosane (CHEM025692)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:33:07 UTC
Update Date2026-03-31 19:37:08 UTC
Accession NumberCHEM025692
Identification
Common NameN-Tricosane
ClassSmall Molecule
DescriptionA straight chain alkane containing 23 carbon atoms.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CH3-[CH2]21-CH3ChEBI
N-TricosaneChEBI
Chemical FormulaC23H48
Average Molecular Mass324.627 g/mol
Monoisotopic Mass324.376 g/mol
CAS Registry Number638-67-5
IUPAC Nametricosane
Traditional Nametricosane
SMILESCCCCCCCCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3
InChI KeyFIGVVZUWCLSUEI-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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.0e-06 g/LALOGPS
logP10.3ALOGPS
logP10.69ChemAxon
logS-7.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity107.63 m³·mol⁻¹ChemAxon
Polarizability48.38 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9200000000-6ce67e956bf5dac601a3Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-57d59760fb19a88b8aaeSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-b55658471f93057544d6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000g-8960000000-7d2c02ef4beea8e4c599Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0019000000-21194b8f6f55536b6e3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-6779000000-bb139f49b93ab35c2a4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9370000000-867d3736d944d5f7a245Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-6748472bcf5ce294c17aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0009000000-cbe2cd4618d19fec9134Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abc-4894000000-b21c5571f5fc02205846Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-816e61fc29902f085fceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0009000000-816e61fc29902f085fceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-2289000000-a94501583f3dbf18f1b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2009000000-62dd05381d6365b8575cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adi-9003000000-3b3fa620557b20cc73c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-83b2b675a83cbfe18f0dSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0061866
FooDB IDFDB005217
Phenol Explorer IDNot Available
KNApSAcK IDC00032409
BiGG IDNot Available
BioCyc IDCPD-7947
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkHigher alkanes
Chemspider ID12017
ChEBI ID32934
PubChem Compound ID12534
Kegg Compound IDC17433
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22439883
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22724515
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23811454
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24673591
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24687179
6. Cassagne C, Lessire R: Studies on alkane biosynthesis in epidermis of Allium porrum L. leaves. Direct synthesis of tricosane from lignoceric acid. Arch Biochem Biophys. 1974 Nov;165(1):274-80.
7. Sloutskin E, Sirota EB, Kraack H, Ocko BM, Deutsch M: Surface freezing in n-alkane solutions: the relation to bulk phases. Phys Rev E Stat Nonlin Soft Matter Phys. 2001 Sep;64(3 Pt 1):031708. Epub 2001 Aug 29.
8. Bernhardt PV, Bramley R, Geue RJ, Ralph SF, Sargeson AM: An expanded cavity hexaamine cage for copper(II). Dalton Trans. 2007 Mar 28;(12):1244-9. Epub 2007 Feb 19.
9. Ellis TK, Clayton SM Jr, Powell DR, Taylor RW: 21-(4-Methyl-phenyl-sulfon-yl)-4,7,13,16-tetra-oxa-1,10,21-triaza-bicyclo-[8.8.5] tricosane-19,23-dione: an N-tosyl-ated macrobicyclic dilactam. Acta Crystallogr Sect E Struct Rep Online. 2011 Jun 1;67(Pt 6):o1533. doi: 10.1107/S1600536811018873. Epub 2011 May 28.
10. Jung N, Yun M, Jeon S: Phase transitions between the rotator phases of paraffin investigated using silicon microcantilevers. J Chem Phys. 2012 Mar 14;136(10):104903. doi: 10.1063/1.3692296.
11. Miguel MG, Nunes S, Cruz C, Duarte J, Antunes MD, Cavaco AM, Mendes MD, Lima AS, Pedro LG, Barroso JG, Figueiredo AC: Propolis volatiles characterisation from acaricide-treated and -untreated beehives maintained at Algarve (Portugal). Nat Prod Res. 2013 Apr;27(8):743-9. doi: 10.1080/14786419.2012.696261. Epub 2012 Jun 25.
12. Wikipedia: http://en.wikipedia.org/wiki/Tricosane
13. Donald W. Hildebrandt, Richard E. Keyel, 'Method for controlling insects of the family vespidae utilizing interspecific insecticidal bait.' U.S. Patent US4851218, issued May, 1980.: http://www.google.ca/patents/US4851218