Record Information
Version1.0
Creation date2010-04-08 22:06:22 UTC
Update date2020-09-17 15:31:05 UTC
Primary IDFDB004727
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Eicosane
DescriptionEicosane, also called icosane, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CH3-[CH2]18-CH3, and consist entirely of hydrogen atoms and saturated carbon atoms. Eeicosane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. Eicosane has an alkane, and a colorless and waxy taste. It is found in highest concentrations in lemon balms. Eicosane has also been detected in allspices, papaya, coconuts, lindens, and hyssops. This could make eicosane a potential biomarker for the consumption of these foods. Eicosane was associated with Parkinson's disease (PMID: 31041379).
CAS Number112-95-8
Structure
Thumb
Synonyms
SynonymSource
CH3-[CH2]18-CH3ChEBI
N-EicosaneChEBI
OctyldodecaneChEBI
IcosaneHMDB
EicosaneChEBI
N-icosanebiospider
Predicted Properties
PropertyValueSource
Water Solubility6.9e-06 g/LALOGPS
logP9.78ALOGPS
logP9.36ChemAxon
logS-7.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity93.82 m³·mol⁻¹ChemAxon
Polarizability41.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H42
IUPAC nameicosane
InChI IdentifierInChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
InChI KeyCBFCDTFDPHXCNY-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCCCC
Average Molecular Weight282.5475
Monoisotopic Molecular Weight282.328651344
Classification
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
Ontology
Disposition

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point36.8 oC
Boiling PointNot Available
Experimental Water Solubility1.9e-06 mg/mL at 25 oCMACKAY,D & SHIU,WY (1981)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0abc-9100000000-b92ea993ede560d3e2642015-03-01View Spectrum
GC-MSN-Eicosane, non-derivatized, GC-MS Spectrumsplash10-00dr-9200000000-8803c91354a1f4960a85Spectrum
GC-MSN-Eicosane, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-e134070d5bd2cd5dee70Spectrum
GC-MSN-Eicosane, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-1fd25ca00429cf4bd43dSpectrum
GC-MSN-Eicosane, non-derivatized, GC-MS Spectrumsplash10-001i-0190000000-81b5d2ec93cf739de33dSpectrum
GC-MSN-Eicosane, non-derivatized, GC-MS Spectrumsplash10-00dr-9200000000-8803c91354a1f4960a85Spectrum
Predicted GC-MSN-Eicosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01oy-7930000000-a5a9b082673eeafa59fdSpectrum
Predicted GC-MSN-Eicosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-ef9266b4b096cf893a462016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-4590000000-6f101d621da0fe5e73572016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9330000000-f24eba03ec54f2f1d5042016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-f01176d740a265b10e812016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-b6e5280c48745c65e5492016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-5980000000-7fff407e6bd02c2d99de2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-2090000000-1b47e5bd0719b7ceb2e12021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ac0-9040000000-54ad57abc7ff884306012021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-1ea9f51470b4a38df9442021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-d080e436874ff278c4b82021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-d080e436874ff278c4b82021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-1290000000-07da13bfd390e992a4662021-10-12View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDN-EICOSANE|EICOSANE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID112-95-8
GoodScent IDrw1242491
SuperScent IDNot Available
Wikipedia IDIcosane
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
alkane
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).