Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:06:22 UTC
Update date2018-05-28 23:14:01 UTC
Primary IDFDB004725
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Docosane
DescriptionN-docosane, also known as ch3-[ch2]20-ch3 or dokosan, is a member of the class of compounds known as alkanes. Alkanes are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, N-docosane is considered to be a hydrocarbon lipid molecule. N-docosane is an alkane and waxy tasting compound and can be found in a number of food items such as lemon balm, linden, allspice, and sunflower, which makes N-docosane a potential biomarker for the consumption of these food products. N-docosane can be found primarily in saliva. The term higher alkanes is sometimes used literally as "alkanes with a higher number of carbon atoms". One definition distinguishes the higher alkanes as the n-alkanes that are solid under natural conditions .
CAS Number629-97-0
Structure
Thumb
Synonyms
SynonymSource
CH3-[CH2]20-CH3ChEBI
DokosanChEBI
N-DocosaneChEBI
Docosanebiospider
Normal-docosanebiospider
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 FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC22H46
IUPAC namedocosane
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
Isomeric SMILESCCCCCCCCCCCCCCCCCCCCCC
Average Molecular Weight310.6006
Monoisotopic Molecular Weight310.359951472
Classification
DescriptionThis compound belongs to the class of organic compounds known as acyclic alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassAlkanes
Sub ClassAcyclic alkanes
Direct ParentAcyclic alkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point44.4 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9200000000-ab9d7f8bb8ea819c4519View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abc-9100000000-aedb20bd247f19684b98View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-ff50dcb9226e5bfc0225View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4i-3329000000-6fea29f2d799a1ec5db7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000g-7950000000-12e3b6a943950437f0ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-2a269fde28ea3cc859a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6769000000-652d6a4a0f0970754ae3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9460000000-39be7901ea5389caef9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-87ef9136157e06fb668fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0009000000-09825fdfa45cfa0949cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-6792000000-476f2fcebfc73b003b3fView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4l-9100000000-5e09407960ebf7a97cdfView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
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-DOCOSANE|DOCOSANE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID629-97-0
GoodScent IDrw1242091
SuperScent IDNot Available
Wikipedia IDNot Available
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).