Octacosane (CHEM024097)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:29:57 UTC
Update Date2026-04-17 18:03:55 UTC
Accession NumberCHEM024097
Identification
Common NameOctacosane
ClassSmall Molecule
DescriptionA straight-chain alkane containing 28 carbon atoms.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CH3-[CH2]26-CH3ChEBI
N-OctacosaneChEBI
Chemical FormulaC28H58
Average Molecular Mass394.760 g/mol
Monoisotopic Mass394.454 g/mol
CAS Registry Number630-02-4
IUPAC Nameoctacosane
Traditional Nameoctacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChI KeyZYURHZPYMFLWSH-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 Solubility4.1e-06 g/LALOGPS
logP10.83ALOGPS
logP12.91ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity130.63 m³·mol⁻¹ChemAxon
Polarizability59.11 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-9300000000-6f834d3fb913909599bcSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abc-9200000000-7294b41f42fa63d08323Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abc-9100000000-d9a900e46caef0fb3accSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000g-9764000000-438f44ef85b0cfff7fd1Spectrum
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, Positivesplash10-0002-0009000000-d54cf1f89ae1c31e6a80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-3459000000-1d38737926e6c162f75eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-8696000000-e45d060ebbeab0d3c4a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-41372297cfac9ef7bf7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0009000000-a35742fc1110ca3a7807Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-4469000000-6cb1b47c0fde58d55c47Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2009000000-4a8107700fbae0a290cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aba-9005000000-cadf046241e616a37d4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-2f403909e1872883b5dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-90c133ef812b4a55344bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0009000000-90c133ef812b4a55344bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1119000000-46ab150a3917b6fb0fd2Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9200000000-4209a38827bd85c5744fSpectrum
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 IDHMDB0061868
FooDB IDFDB001869
Phenol Explorer IDNot Available
KNApSAcK IDC00034614
BiGG IDNot Available
BioCyc IDCPD-9765
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkHigher alkanes
Chemspider ID11902
ChEBI ID32943
PubChem Compound ID12408
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=17328933
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22263592
3. Ratchik EM, Viswanathan V: GLC determination of saccharin in pharmaceutical products. J Pharm Sci. 1975 Jan;64(1):133-5.
4. Xu Y, Wei L: [Chemical constituents of Astragalus chinensis L]. Zhongguo Zhong Yao Za Zhi. 1995 May;20(5):296-7, 320.
5. Radwan SS, Sorkhoh NA, Felzmann H, El-Desouky AF: Uptake and utilization of n-octacosane and n-nonacosane by Arthrobacter nicotianae KCC B35. J Appl Bacteriol. 1996 Apr;80(4):370-4.
6. Wei J, Zuo Q, Zhu Y: [Chemical constituents of seeds of Camellia sinensis var. assamica]. Zhongguo Zhong Yao Za Zhi. 1997 Apr;22(4):228-30, 254.
7. Rajkumar S, Jebanesan A: Mosquitocidal activities of octacosane from Moschosma polystachyum Linn (lamiaceae). J Ethnopharmacol. 2004 Jan;90(1):87-9.
8. Heitsch AT, Fanfair DD, Tuan HY, Korgel BA: Solution-liquid-solid (SLS) growth of silicon nanowires. J Am Chem Soc. 2008 Apr 23;130(16):5436-7. doi: 10.1021/ja8011353. Epub 2008 Mar 29.
9. Rivera A, Rios-Motta J, Dusek M, Jarosova M: Unexpected conformational consequences of weak hydrogen bonds on 1,3,7,9,13,15,19,21-octaazapentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosane monohydrate. Acta Crystallogr C. 2010 Apr;66(Pt 4):o222-4. doi: 10.1107/S0108270110010413. Epub 2010 Mar 27.
10. San-Miguel MA, Rodger PM: Templates for wax deposition? Phys Chem Chem Phys. 2010 Apr 21;12(15):3887-94. doi: 10.1039/b920945j. Epub 2010 Feb 24.
11. Wikipedia: http://en.wikipedia.org/wiki/Octacosane