Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:28:43 UTC
Update Date2022-03-07 02:53:50 UTC
HMDB IDHMDB0033721
Secondary Accession Numbers
  • HMDB33721
Metabolite Identification
Common NameOctadecane
DescriptionOctadecane, also known as CH3-[CH2]16-CH3, 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. Octadecane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, octadecane is considered to be a hydrocarbon lipid molecule. Octadecane is an alkane tasting compound. Octadecane has been detected, but not quantified, in several different foods, such as papaya, corianders, sunflowers, kohlrabis, and parsnips.
Structure
Data?1563862450
Synonyms
ValueSource
CH3-[CH2]16-CH3ChEBI
N-OctadecaneChEBI
OktadekanChEBI
Octadecane, 1-(14)C-labeled CPDMeSH
Octadecane, 14C-labeled CPDMeSH
Chemical FormulaC18H38
Average Molecular Weight254.4943
Monoisotopic Molecular Weight254.297351216
IUPAC Nameoctadecane
Traditional Nameoctadecane
CAS Registry Number593-45-3
SMILES
CCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point28 °CNot Available
Boiling Point316.00 to 317.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility6.0e-06 mg/mL at 25 °CNot Available
LogP9.878 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+168.5131661259
DarkChem[M-H]-169.1431661259
DeepCCS[M+H]+168.78730932474
DeepCCS[M-H]-165.32830932474
DeepCCS[M-2H]-202.49830932474
DeepCCS[M+Na]+178.16130932474
AllCCS[M+H]+180.132859911
AllCCS[M+H-H2O]+177.032859911
AllCCS[M+NH4]+183.032859911
AllCCS[M+Na]+183.832859911
AllCCS[M-H]-175.432859911
AllCCS[M+Na-2H]-176.832859911
AllCCS[M+HCOO]-178.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OctadecaneCCCCCCCCCCCCCCCCCC1815.4Standard polar33892256
OctadecaneCCCCCCCCCCCCCCCCCC1802.3Standard non polar33892256
OctadecaneCCCCCCCCCCCCCCCCCC1804.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Octadecane GC-MS (Non-derivatized)splash10-00dr-9200000000-15f2c687cc6b1e0b799e2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octadecane EI-B (Non-derivatized)splash10-0a4l-9000000000-57d32abbd4d744a3ed5a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octadecane EI-B (Non-derivatized)splash10-0a4l-9000000000-354d03fbe6dc8057cf342017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octadecane EI-B (Non-derivatized)splash10-0596-9000000000-b09d63469160a73837012017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octadecane EI-B (Non-derivatized)splash10-0a4i-9000000000-43dac811921ac7f1d82c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octadecane CI-B (Non-derivatized)splash10-0udi-0190000000-e095b5b638fe9b51c6422017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octadecane GC-MS (Non-derivatized)splash10-00dr-9200000000-15f2c687cc6b1e0b799e2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octadecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-01r6-7920000000-5ce636d46c02ab74e3212017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octadecane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-4262895fbae5afefcf542015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octadecane 10V, Positive-QTOFsplash10-0a4i-0090000000-77b2d16c72e8ee52d3032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octadecane 20V, Positive-QTOFsplash10-0a4i-5690000000-b4b03ebb07c8f21d375e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octadecane 40V, Positive-QTOFsplash10-052f-9310000000-6ef243895e989eb4907a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octadecane 10V, Negative-QTOFsplash10-0udi-0090000000-1f5de09ba5206ee2db8b2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octadecane 20V, Negative-QTOFsplash10-0udi-0090000000-5385c5cc68f81cf20f4e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octadecane 40V, Negative-QTOFsplash10-0udr-6970000000-74b90b8231c48316e7fe2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octadecane 10V, Positive-QTOFsplash10-0a4i-2090000000-8f44d687607d0b5a50d42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octadecane 20V, Positive-QTOFsplash10-0a4i-9220000000-945a01ebf82d4a36b79c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octadecane 40V, Positive-QTOFsplash10-0a4l-9000000000-637f7a213d53e2b3290f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octadecane 10V, Negative-QTOFsplash10-0udi-0090000000-3888b814c6299cd981dc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octadecane 20V, Negative-QTOFsplash10-0udi-0090000000-3888b814c6299cd981dc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octadecane 40V, Negative-QTOFsplash10-0udi-1490000000-48faac196f620f6819cd2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011840
KNApSAcK IDC00030879
Chemspider ID11145
KEGG Compound IDNot Available
BioCyc IDCPD-16902
BiGG IDNot Available
Wikipedia LinkOctadecane
METLIN IDNot Available
PubChem Compound11635
PDB ID8K6
ChEBI ID32926
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1270401
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .