Record Information
Version1.0
Creation date2010-04-08 22:06:22 UTC
Update date2020-09-17 15:31:05 UTC
Primary IDFDB004725
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Docosane
DescriptionDocosane, also called n-docosane, is a straight-chain alkane with 22 carbon atoms. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons, they have the general formula CH3-[CH2]20-CH3, and consist entirely of hydrogen atoms and saturated carbon atoms. Docosane is a hydrocarbon lipid molecule that is a hydrophobic, practically insoluble in water, and relatively neutral. Docosane is waxy taste. It is found in highest concentrations in lemon balms detected in allspices, lindens, papaya, and sunflowers. This could make docosane a potential biomarker for the consumption of these foods. Docosane has been found in the essential oils from plants, such as dill (PMID: 25154406) and Periploca laevigata Aiton subsp. angustifolia (Apocynaceae) (PMID: 22439883).
CAS Number629-97-0
Structure
Thumb
Synonyms
SynonymSource
CH3-[CH2]20-CH3ChEBI
DokosanChEBI
N-DocosaneChEBI
Docosanebiospider
Normal-docosanebiospider
Predicted PropertiesNot Available
Chemical FormulaC22H46
IUPAC name
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
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 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
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
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
Food Biomarker OntologyNot Available
VMH 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).