N-Heneicosane (CHEM025689)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:33:00 UTC
Update Date2016-11-09 01:18:08 UTC
Accession NumberCHEM025689
Identification
Common NameN-Heneicosane
ClassSmall Molecule
DescriptionAn alkane that has 21 carbons and a straight-chain structure. It has been isolated from plants like Periploca laevigata and Carthamus tinctorius.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CH3-[CH2]19-CH3ChEBI
N-HeneicosaneChEBI
HeneicosaneChEBI
Chemical FormulaC21H44
Average Molecular Mass296.574 g/mol
Monoisotopic Mass296.344 g/mol
CAS Registry Number629-94-7
IUPAC Namehenicosane
Traditional Nameheneicosane
SMILESCCCCCCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3
InChI KeyFNAZRRHPUDJQCJ-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 Solubility6.1e-06 g/LALOGPS
logP9.98ALOGPS
logP9.8ChemAxon
logS-7.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity98.42 m³·mol⁻¹ChemAxon
Polarizability44.09 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-9200000000-2dd012b1c9f68451dee4Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-e59f7d9328ef554ce284Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9100000000-2bc507df938a82e990b1Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0002-1290000000-b4e97f1d11340cd3d235Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01oy-7940000000-cd1476e8593aee6b136eSpectrum
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, Positivesplash10-0002-0090000000-20296a7137ca1b281e95Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-3490000000-5234ed80f1cff8786d2aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9550000000-f0a08f3520804320f3acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-81c5362622d211d7aa86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-99bb69c15db09959e7dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-6690000000-3386a1085d6dcbfff9c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2090000000-a4bbb7da3437da5d756bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0592-9040000000-51434738299870ca1a83Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-2c74ba35d964f4254bb2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-4f5b7d0ce45cf76fc3f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-4f5b7d0ce45cf76fc3f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-1190000000-ea859877fa7fc6f27bfaSpectrum
MSMass Spectrum (Electron Ionization)splash10-0abc-9100000000-3e6355dfa6070f094f0cSpectrum
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 IDHMDB0061782
FooDB IDFDB004728
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-7935
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkHigher alkanes
Chemspider ID11897
ChEBI ID32931
PubChem Compound ID12403
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=19018567
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22439883
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23371463
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24060842
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24459472
6. Brown GO, Guardala NA, Price JL, Weiss RG: Selectivity and efficiency of pyrene attachment to alkanes induced by broadband X-rays. An Acad Bras Cienc. 2003 Mar;75(1):33-8. Epub 2003 Apr 17.
7. Yang XM, Fu EQ: [Synthesis and spectral characterization of novel chiral macrocyclic dioxopolyamines]. Guang Pu Xue Yu Guang Pu Fen Xi. 2007 Jul;27(7):1403-7.
8. Seenivasagan T, Sharma KR, Sekhar K, Ganesan K, Prakash S, Vijayaraghavan R: Electroantennogram, flight orientation, and oviposition responses of Aedes aegypti to the oviposition pheromone n-heneicosane. Parasitol Res. 2009 Mar;104(4):827-33. doi: 10.1007/s00436-008-1263-2. Epub 2008 Nov 19.
9. Yu AN, Sun BG, Hu WB: Top note compounds of Chinese traditional bacteria-fermented soybean. Nat Prod Res. 2008;22(17):1552-9. doi: 10.1080/14786410701824791.
10. Li G, Dhinojwala A, Yeganeh MS: Interfacial structure and melting temperature of alcohol and alkane molecules in contact with polystyrene films. J Phys Chem B. 2009 Mar 5;113(9):2739-47. doi: 10.1021/jp8065663.
11. Bhutia YD, Gautam A, Jain N, Ahmed F, Sharma M, Singh R, Kumar S, Mendki MJ, Kumar P, Vijayaraghavan R: Acute and sub-acute toxicity of an insect pheromone, N-heneicosane and combination with insect growth regulator, diflubenzuron, for establishing no observed adverse effect level (NOAEL). Indian J Exp Biol. 2010 Jul;48(7):744-51.
12. Wikipedia: http://en.wikipedia.org/wiki/Heneicosane
13. Shri Prakash et al. 'Composition for Use in Controlling Aedes Aegypti Mosquitoes.' U.S. Patent US20080274076, issued November 06, 2008.: http://www.google.ca/patents/US20080274076
14. Kumaran Ganesan, Ramesh Chandra Malhotra, Ambati Narasimha Rao, Krishnamurthy Sekhar, 'Process for the Preparation of N-Heneicosane.' U.S. Patent US20080293992, issued November 27, 2008.: http://www.google.ca/patents/US20080293992
15. Kumaran Ganesan, Ramesh Chandra Malhotra, Ambati Narasimha Rao, Pradeep Kumar Gupta, Asheesh Kumar Jain, Shri Prakash, Krishnamurthy Sekhar, 'Process for the preparation of n-heneicosane.' U.S. Patent US07615672, issued November 10, 2009.: http://www.google.ca/patents/US07615672