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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:18 UTC
Update Date2019-01-11 19:38:24 UTC
HMDB IDHMDB0029586
Secondary Accession Numbers
  • HMDB29586
Metabolite Identification
Common NameOctadecylamine
DescriptionOctadecylamine is present in food through its use as a boiler water additiv
Structure
Data?1547235504
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
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
DescriptionThis compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganonitrogen compounds
ClassAmines
Sub ClassPrimary amines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point49 - 52 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.3e-05 g/LALOGPS
logP8.27ALOGPS
logP6.92ChemAxon
logS-6.9ALOGPS
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
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9620000000-d0c51790ac4dfb6c61a9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-00di-0090000000-4de647043296febab8b6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9000000000-ebf388dc55fd6acec40aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9000000000-a74f36660ee2ff74827bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9000000000-5f5a770c8835bea05c95View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-000i-9000000000-59c11323d3ef1c2940a2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-00di-0090000000-a9d76e03bc7ec4910dc9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-00di-4090000000-f63a914ff7c1ac211303View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-00di-9000000000-5dd321b564f1fce02fddView in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-00di-9000000000-f889346f99d6d7db1b81View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-00di-9000000000-0fea8743cbffa1f47cc9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-00di-9000000000-53b5cfe29b50d0516525View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0uk9-9660000000-72d3715889c0876f6a6eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0ue9-4890000000-b827893c3c73e7734681View in MoNA
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-00di-0090000000-8e224569e1c307d0870dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-000i-9000000000-b0c6dea58b3ee2a72e2bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-000i-9000000000-2b355d36747746bb1c7fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-000i-9000000000-4396ff78c3e79cf0697eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-000i-9000000000-deadf141c1fe66949facView in MoNA
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-00di-0090000000-d098665a0cf9cd03f30dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0090000000-d2873496d1221d609ff0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-5590000000-1ab82a0226f8cc3b3351View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9410000000-af29abdabd02c89758deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-3a82944065654c7b2d28View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-b2dbe87b8c811dad5543View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ukl-7790000000-8a1cd7a646606be6bd50View in MoNA
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
FoodDB 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
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.. .