N-Docosane (CHEM025687)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:32:56 UTC
Update Date2026-04-17 18:03:47 UTC
Accession NumberCHEM025687
Identification
Common NameN-Docosane
ClassSmall Molecule
DescriptionA straight-chain alkane with 22 carbon atoms.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CH3-[CH2]20-CH3ChEBI
DokosanChEBI
N-DocosaneChEBI
Chemical FormulaC22H46
Average Molecular Mass310.601 g/mol
Monoisotopic Mass310.360 g/mol
CAS Registry Number629-97-0
IUPAC Namedocosane
Traditional Namedocosane
SMILESCCCCCCCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
InChI KeyHOWGUJZVBDQJKV-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 Solubility5.4e-06 g/LALOGPS
logP10.16ALOGPS
logP10.24ChemAxon
logS-7.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity103.02 m³·mol⁻¹ChemAxon
Polarizability46.26 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-ab9d7f8bb8ea819c4519Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abc-9100000000-aedb20bd247f19684b98Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-ff50dcb9226e5bfc0225Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4i-3329000000-6fea29f2d799a1ec5db7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000g-7950000000-12e3b6a943950437f0ffSpectrum
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, Positivesplash10-03di-0009000000-2a269fde28ea3cc859a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6769000000-652d6a4a0f0970754ae3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9460000000-39be7901ea5389caef9dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-87ef9136157e06fb668fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0009000000-09825fdfa45cfa0949cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-6792000000-476f2fcebfc73b003b3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2009000000-1bd21cead58d7a5b0db9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c00-9003000000-a782b98dbaf9514fa32fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-e4a4bd7505f3699c2c2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-a0262c382efc7fcb33d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0009000000-a0262c382efc7fcb33d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2279000000-a78cc3935e8c9a9dd0f1Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9100000000-5e09407960ebf7a97cdfSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDHMDB0061865
FooDB IDFDB004725
Phenol Explorer IDNot Available
KNApSAcK IDC00035592
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDTWT
Wikipedia LinkHigher alkanes
Chemspider ID11899
ChEBI ID46050
PubChem Compound ID12405
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12620357
2. Elovson J, Vagelos PR: Structure of the major species of chlorosulfolipid from Ochromonas danica. 2,2,11,13,15,16-hexachloro-N-docosane 1,14-disulfate. Biochemistry. 1970 Aug 4;9(16):3110-26.
3. Elovson J: Biosynthesis of chlorosulfolipids in Ochromonas danica. Assembly of the docosane-1,14-diol structure in vivo. Biochemistry. 1974 Aug 13;13(17):3483-7.
4. Sokolov GP, Turovskii IV, Lukevits E: [The synthesis of phosphates of long-chain omega-hydroxyalkyl esters of 11-deoxyprostaglandin E1]. Bioorg Khim. 2002 Jan-Feb;28(1):69-71.
5. Sheikh S: Calculation the surface tension of heptane, eicosane, docosane, tetracosane, and their asymmetric mixtures. J Colloid Interface Sci. 2005 Sep 1;289(1):218-22.
6. Hearn JD, Smith GD: Ozonolysis of mixed oleic acid/n-docosane particles: the roles of phase, morphology, and metastable states. J Phys Chem A. 2007 Nov 1;111(43):11059-65. Epub 2007 Oct 5.
7. Zhu G, Liang B, Negishi E: Efficient and selective synthesis of (S,R,R,S,R,S)-4,6,8,10,16,18-hexamethyl-docosane via Zr-catalyzed asymmetric carboalumination of alkenes (ZACA reaction). Org Lett. 2008 Mar 20;10(6):1099-101. doi: 10.1021/ol703056u. Epub 2008 Feb 15.
8. Fu D, Su Y, Xie B, Zhu H, Liu G, Wang D: Phase change materials of n-alkane-containing microcapsules: observation of coexistence of ordered and rotator phases. Phys Chem Chem Phys. 2011 Feb 14;13(6):2021-6. doi: 10.1039/c0cp01173h. Epub 2011 Jan 11.
9. Choi JH, Subhan MA, Ng SW: {3,14-Dimethyl-2,6,13,17-tetra-aza-tricyclo-[16.4.0.0]docosane-kappaN,N',N'',N''' )bis-(nitrato-kappaO)copper(II). Acta Crystallogr Sect E Struct Rep Online. 2012 Feb 1;68(Pt 2):m190. doi: 10.1107/S1600536812001845. Epub 2012 Jan 21.
10. Moon D, Subhan MA, Choi JH: 3,14-Diethyl-2,13-di-aza-6,17-diazonia-tri-cyclo-[16.4.0.0(7,12)]docosane dichloride tetra-hydrate from synchrotron radiation. Acta Crystallogr Sect E Struct Rep Online. 2013 Oct 9;69(Pt 11):o1620. doi: 10.1107/S1600536813027232. eCollection 2013 Oct 9.
11. Wikipedia: http://en.wikipedia.org/wiki/Docosane