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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:18 UTC
Update Date2021-10-13 06:01:34 UTC
HMDB IDHMDB0029586
Secondary Accession Numbers
  • HMDB29586
Metabolite Identification
Common NameOctadecylamine
DescriptionOctadecylamine, also known as N-stearylamine or 1-aminooctadecane, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Based on a literature review a significant number of articles have been published on Octadecylamine.
Structure
Data?1582753439
Synonyms
ValueSource
1-AminooctadecaneChEBI
1-OctadecanamineChEBI
1-OctadecylamineChEBI
MonooctadecylamineChEBI
N-OctadecylamineChEBI
N-StearylamineChEBI
StearamineChEBI
Stearyl amineChEBI
StearylamineChEBI
1-Octadecanamine, 9ciHMDB
Adogenen 142HMDB
Alamine 7HMDB
Alamine 7DHMDB
Amine abHMDB
Amines, hydrogenated tallow alkylHMDB
Armeen 1180HMDB
Armeen 118DHMDB
Armeen 18HMDB
Armeen 18DHMDB
Armid HTDHMDB
ArmofilmHMDB
Crodamine 1.18DHMDB
Farmin 80HMDB
Hydrogenated tallowamineHMDB
Kemamine p 990HMDB
Kemamine p-990, p-990DHMDB
Kemamine P990HMDB
Nissan amine abHMDB
Noram SHHMDB
Octadecan-1-amineHMDB
OCTADECANE,1-aminoHMDB
Octadecylamineadogenen 142HMDB
OktadecylaminHMDB
Steamfilm FGHMDB
Tallow amine, hydrogenatedHMDB
1-Octadecanamine, hydrochlorideHMDB
Octadecyl ammonium chlorideHMDB
Stearylamine hydrochlorideHMDB
Octadecylamine hydrochlorideHMDB
1-Octadecanamine, hydrochloride (1:1)HMDB
Stearylammonium chlorideHMDB
OctadecylamineChEBI
Chemical FormulaC18H39N
Average Molecular Weight269.509
Monoisotopic Molecular Weight269.308250253
IUPAC Nameoctadecan-1-amine
Traditional Nameoctadecylamine
CAS Registry Number124-30-1
SMILES
CCCCCCCCCCCCCCCCCCN
InChI Identifier
InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3
InChI KeyREYJJPSVUYRZGE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point49 - 52 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.12 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.3e-05 g/LALOGPS
logP10(8.27) g/LALOGPS
logP10(6.92) g/LChemAxon
logS10(-6.9) g/LALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity88.21 m³·mol⁻¹ChemAxon
Polarizability39.13 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]+172.85431661259
DarkChem[M-H]-173.05631661259
DeepCCS[M+H]+172.05830932474
DeepCCS[M-H]-168.03930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OctadecylamineCCCCCCCCCCCCCCCCCCN2275.8Standard polar33892256
OctadecylamineCCCCCCCCCCCCCCCCCCN2144.9Standard non polar33892256
OctadecylamineCCCCCCCCCCCCCCCCCCN2068.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Octadecylamine,1TMS,isomer #1CCCCCCCCCCCCCCCCCCN[Si](C)(C)C2266.0Semi standard non polar33892256
Octadecylamine,1TMS,isomer #1CCCCCCCCCCCCCCCCCCN[Si](C)(C)C2229.5Standard non polar33892256
Octadecylamine,2TMS,isomer #1CCCCCCCCCCCCCCCCCCN([Si](C)(C)C)[Si](C)(C)C2468.1Semi standard non polar33892256
Octadecylamine,2TMS,isomer #1CCCCCCCCCCCCCCCCCCN([Si](C)(C)C)[Si](C)(C)C2489.1Standard non polar33892256
Octadecylamine,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCN[Si](C)(C)C(C)(C)C2487.5Semi standard non polar33892256
Octadecylamine,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCN[Si](C)(C)C(C)(C)C2432.2Standard non polar33892256
Octadecylamine,2TBDMS,isomer #1CCCCCCCCCCCCCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2908.3Semi standard non polar33892256
Octadecylamine,2TBDMS,isomer #1CCCCCCCCCCCCCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2778.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Octadecylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9620000000-d0c51790ac4dfb6c61a92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octadecylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOFsplash10-00di-0090000000-4de647043296febab8b62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOFsplash10-000i-9000000000-ebf388dc55fd6acec40a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOFsplash10-000i-9000000000-a74f36660ee2ff74827b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOFsplash10-000i-9000000000-5f5a770c8835bea05c952017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOFsplash10-000i-9000000000-59c11323d3ef1c2940a22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOFsplash10-00di-0090000000-a9d76e03bc7ec4910dc92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOFsplash10-00di-4090000000-f63a914ff7c1ac2113032017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOFsplash10-00di-9000000000-5dd321b564f1fce02fdd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOFsplash10-00di-9000000000-f889346f99d6d7db1b812017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOFsplash10-00di-9000000000-0fea8743cbffa1f47cc92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOFsplash10-00di-9000000000-53b5cfe29b50d05165252017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOFsplash10-0uk9-9660000000-72d3715889c0876f6a6e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOFsplash10-0ue9-4890000000-b827893c3c73e77346812017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine APCI-ITFT , positive-QTOFsplash10-00di-0090000000-8e224569e1c307d0870d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine APCI-ITFT , positive-QTOFsplash10-000i-9000000000-b0c6dea58b3ee2a72e2b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine APCI-ITFT , positive-QTOFsplash10-000i-9000000000-2b355d36747746bb1c7f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine APCI-ITFT , positive-QTOFsplash10-000i-9000000000-4396ff78c3e79cf0697e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine APCI-ITFT , positive-QTOFsplash10-000i-9000000000-deadf141c1fe66949fac2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine APCI-ITFT , positive-QTOFsplash10-00di-0090000000-d098665a0cf9cd03f30d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine APCI-ITFT , positive-QTOFsplash10-00di-4090000000-5f80e7e8eeac8b2873012017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine APCI-ITFT , positive-QTOFsplash10-00di-9000000000-d669bc251adfd63ec82c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine APCI-ITFT , positive-QTOFsplash10-00di-9000000000-be28a9d99464681126082017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine APCI-ITFT , positive-QTOFsplash10-00di-9100000000-20bc5e502256c3771d572017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine 60V, Positive-QTOFsplash10-00di-9000000000-42264a57c70c30b1533a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octadecylamine 45V, Positive-QTOFsplash10-00di-4090000000-5a4a6a94cd70e5ca7c3b2021-09-20HMDB team, MONAView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000745
KNApSAcK IDNot Available
Chemspider ID15016
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15793
PDB IDNot Available
ChEBI ID63866
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1195081
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .