Hexacosane (CHEM024048)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:27:32 UTC
Update Date2016-11-09 01:17:49 UTC
Accession NumberCHEM024048
Identification
Common NameHexacosane
ClassSmall Molecule
DescriptionA straight-chain alkane comprising of 26 carbon atoms.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CH3-[CH2]24-CH3ChEBI
N-HexacosaneChEBI
Chemical FormulaC26H54
Average Molecular Mass366.707 g/mol
Monoisotopic Mass366.423 g/mol
CAS Registry Number630-01-3
IUPAC Namehexacosane
Traditional Namehexacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChI KeyHMSWAIKSFDFLKN-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
logP10.66ALOGPS
logP12.02ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity121.43 m³·mol⁻¹ChemAxon
Polarizability54.84 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-b7628fa4588904f72511Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-8ff648370df9ab839d2dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-e37e2b4f024d8a92f5a7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000g-9862000000-61f9268d4cd56b18c081Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-a937c635877432f45e96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4579000000-21a7ac09d76cf7aef21bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-8493000000-da6f92306314940c708aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-222ed23885b8af432033Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0009000000-8d7a7b76e914e3158118Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014m-4497000000-760117392bc17020ca35Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-9604c540c7351ea1cf7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0009000000-9604c540c7351ea1cf7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1139000000-ba7c0ad511b76118c28bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2009000000-419809043bec81ed5b68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-9004000000-91f13420acc8d6732bf1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-0da04782d4e5e690ed49Spectrum
MSMass Spectrum (Electron Ionization)splash10-0abc-9210000000-e273d503bbb10291b173Spectrum
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 IDHMDB0061867
FooDB IDFDB001818
Phenol Explorer IDNot Available
KNApSAcK IDC00030478
BiGG IDNot Available
BioCyc IDCPD-9763
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkHigher alkanes
Chemspider ID11901
ChEBI ID32940
PubChem Compound ID12407
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=23157011
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25125193
3. Baumann M, Schaffer E, Greim H: Short-term studies with the cryptating agent hexaoxa-diaza-bicyclo-hexacosane in rats. Arch Toxicol Suppl. 1984;7:427-9.
4. Ugrinov A, Sevov SC: [Ge(9)=Ge(9)=Ge(9)](6-): a linear trimer of 27 germanium atoms. J Am Chem Soc. 2002 Sep 18;124(37):10990-1.
5. Kravtsov VCh, Fonari MS, Zaworotko MJ, Lipkowski J: A new polymorph of cis-transoid-cis-dicyclohexano-18-crown-6. Acta Crystallogr C. 2002 Nov;58(Pt 11):o683-4. Epub 2002 Oct 31.
6. Jones IW, Monguchi Y, Dawson A, Carducci MD, Mash EA: Synthesis of 1,10-dimethylbicyclo[8.8.8]hexacosane and 1,10-dihydroxybicyclo[8.8.8]hexacosane. Org Lett. 2005 Jul 7;7(14):2841-3.
7. Singaravelu P, Shrishailappa B, Subban R: In vitro antioxidant activity of Oldenlandia herbacea and isolation of 9,9-dimethyl hexacosane and 23-ethyl-cholest-23-en-3beta-ol. Nat Prod Res. 2008;22(17):1510-5. doi: 10.1080/14786410701852834.
8. Chen YT, Jin YH, Du WM: [Study of rotator phase and phase transition of short-chain alkane by means of Raman spectroscopy]. Guang Pu Xue Yu Guang Pu Fen Xi. 2010 May;30(5):1252-6.
9. Wikipedia: http://en.wikipedia.org/wiki/Hexacosane
10. Mikhail Redko, U.S. Patent US20040267009, issued December 30, 2004.: http://www.google.ca/patents/US20040267009
11. Mikhail Redko, James E. Jackson, U.S. Patent US07498432, issued March 03, 2009.: http://www.google.ca/patents/US07498432