Record Information
Version1.0
Creation date2010-04-08 22:09:51 UTC
Update date2019-11-26 03:05:32 UTC
Primary IDFDB011840
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOctadecane
DescriptionOctadecane, also known as CH3-[CH2]16-CH3 or oktadekan, 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. Thus, octadecane is considered to be a hydrocarbon lipid molecule. Octadecane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Octadecane is an alkane tasting compound. Octadecane has been detected, but not quantified in, several different foods, such as herbs and spices, mung beans, black elderberries, tamarinds, and soy beans. This could make octadecane a potential biomarker for the consumption of these foods.
CAS Number593-45-3
Structure
Thumb
Synonyms
SynonymSource
CH3-[CH2]16-CH3ChEBI
N-OctadecaneChEBI
OktadekanChEBI
Octadecane, 1-(14)C-labeled CPDMeSH
Octadecane, 14C-labeled CPDMeSH
N-octadecanebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP9.31ALOGPS
logP8.47ChemAxon
logS-7.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity84.62 m³·mol⁻¹ChemAxon
Polarizability37.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC18H38
IUPAC nameoctadecane
InChI IdentifierInChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
InChI KeyRZJRJXONCZWCBN-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCC
Average Molecular Weight254.4943
Monoisotopic Molecular Weight254.297351216
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

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 84.95%; H 15.05%DFC
Melting PointMp 28°DFC
Boiling PointBp15 180-183°DFC
Experimental Water Solubility6e-06 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
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 KeyView
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9200000000-15f2c687cc6b1e0b799eJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-57d32abbd4d744a3ed5aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-354d03fbe6dc8057cf34JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-b09d63469160a7383701JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-43dac811921ac7f1d82cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0udi-0190000000-e095b5b638fe9b51c642JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9200000000-15f2c687cc6b1e0b799eJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01r6-7920000000-5ce636d46c02ab74e321JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-77b2d16c72e8ee52d303JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5690000000-b4b03ebb07c8f21d375eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9310000000-6ef243895e989eb4907aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-1f5de09ba5206ee2db8bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-5385c5cc68f81cf20f4eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udr-6970000000-74b90b8231c48316e7feJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-4262895fbae5afefcf54JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID11145
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11635
Pubchem Substance IDNot Available
ChEBI ID32926
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33721
CRC / DFC (Dictionary of Food Compounds) IDGZW06-Q:GZW06-Q
EAFUS IDNot Available
Dr. Duke IDN-OCTADECANE|OCTADECANE
BIGG IDNot Available
KNApSAcK IDC00030879
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID593-45-3
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDOctadecane
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
Files
MSDSshow
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).