Record Information
Version1.0
Creation date2010-04-08 22:09:51 UTC
Update date2020-09-17 15:31:04 UTC
Primary IDFDB011840
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOctadecane
DescriptionOctadecane, also known as CH3-[CH2]16-CH3 or oktadekan, is a straight-chain alkane carrying 18 carbon atoms. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons and therefore consist entirely of hydrogen atoms and saturated carbon atoms. Thus, octadecane is a hydrocarbon lipid molecule. Octadecane is an odorless white crystal or powder that is very hydrophobic, practically insoluble in water, and relatively neutral. Octadecane is an alkane taste. It has been detected in papaya, corianders, sunflowers, kohlrabis, and parsnips. This could make octadecane a potential biomarker for the consumption of these foods. Octadecane, in addition to other flavonoids, alyloids and sugars, extracted from the root of Trichosanthes dioica, exhibited antimicrobial activity against Proteus mirabilis and Bacillus subtilis http://www.phytojournal.com/archives/?year=2016&vol=5&issue=5&part=F&ArticleId=985)
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-4262895fbae5afefcf54Spectrum
GC-MSOctadecane, non-derivatized, GC-MS Spectrumsplash10-00dr-9200000000-15f2c687cc6b1e0b799eSpectrum
GC-MSOctadecane, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-57d32abbd4d744a3ed5aSpectrum
GC-MSOctadecane, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-354d03fbe6dc8057cf34Spectrum
GC-MSOctadecane, non-derivatized, GC-MS Spectrumsplash10-0596-9000000000-b09d63469160a7383701Spectrum
GC-MSOctadecane, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-43dac811921ac7f1d82cSpectrum
GC-MSOctadecane, non-derivatized, GC-MS Spectrumsplash10-0udi-0190000000-e095b5b638fe9b51c642Spectrum
GC-MSOctadecane, non-derivatized, GC-MS Spectrumsplash10-00dr-9200000000-15f2c687cc6b1e0b799eSpectrum
Predicted GC-MSOctadecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01r6-7920000000-5ce636d46c02ab74e321Spectrum
Predicted GC-MSOctadecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-77b2d16c72e8ee52d303Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5690000000-b4b03ebb07c8f21d375eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9310000000-6ef243895e989eb4907aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-1f5de09ba5206ee2db8bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-5385c5cc68f81cf20f4eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udr-6970000000-74b90b8231c48316e7feSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2090000000-8f44d687607d0b5a50d4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9220000000-945a01ebf82d4a36b79cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-637f7a213d53e2b3290fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-3888b814c6299cd981dcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-3888b814c6299cd981dcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-1490000000-48faac196f620f6819cdSpectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
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).