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Octadecylamine

By Reverse transcriptase July 21, 2017

Common Name

Octadecylamine Description

Octadecylamine is present in food through its use as a boiler water additiveOctadecylamine belongs to the family of Alkylamines. These are organic compounds containing an alkylamine group. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29586 (Octadecylamine)

Synonyms

Value Source 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 Formlia

C₁₈H₃₉N Average Molecliar Weight

269.509 Monoisotopic Molecliar Weight

269.308250253 IUPAC Name

octadecan-1-amine Traditional Name

octadecylamine CAS Registry Number

124-30-1 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 Key

REYJJPSVUYRZGE-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Kingdom

Organic compounds Super Class

Organonitrogen compounds Class

Amines Sub Class

Primary amines Direct Parent

Monoalkylamines Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative

Primary aliphatic amine

Aliphatic acyclic compound

Molecliar Framework

Aliphatic acyclic compounds External Descriptors

primary aliphatic amine (CHEBI:63866 )

Ontology Status

Expected but not Quantified Origin

Endogenous

Food

Biofunction

Not Available Application

Nutrient

Cellliar locations

Membrane

Physical Properties State

Not Available Experimental Properties

Property Value Reference Melting Point49 – 52 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

Predicted Properties

Property Value Source Water Solubility3.33e-05 mg/mLALOGPS logP8.27ALOGPS logP6.92ChemAxon logS-6.9ALOGPS pKa (Strongest Basic)10.21ChemAxon Physiological Charge1ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area26.02 Å²ChemAxon Rotatable Bond Count16ChemAxon Refractivity88.21 m³·mol^-1ChemAxon Polarizability39.13 Å³ChemAxon Number of Rings0ChemAxon Bioavailability0ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

Spectra Spectra

Spectrum Type Description Splash Key LC-MS/MS

LC-MS/MS Spectrum – ESI-ITFT , positivesplash10-00di-0090000000-4de647043296febab8b6View in MoNA LC-MS/MS

LC-MS/MS Spectrum – ESI-ITFT , positivesplash10-000i-9000000000-ebf388dc55fd6acec40aView in MoNA LC-MS/MS

LC-MS/MS Spectrum – ESI-ITFT , positivesplash10-000i-9000000000-a74f36660ee2ff74827bView in MoNA LC-MS/MS

LC-MS/MS Spectrum – ESI-ITFT , positivesplash10-000i-9000000000-5f5a770c8835bea05c95View in MoNA LC-MS/MS

LC-MS/MS Spectrum – ESI-ITFT , positivesplash10-000i-9000000000-59c11323d3ef1c2940a2View in MoNA LC-MS/MS

LC-MS/MS Spectrum – ESI-ITFT , positivesplash10-00di-0090000000-a9d76e03bc7ec4910dc9View in MoNA LC-MS/MS

LC-MS/MS Spectrum – ESI-ITFT , positivesplash10-00di-4090000000-f63a914ff7c1ac211303View in MoNA LC-MS/MS

LC-MS/MS Spectrum – ESI-ITFT , positivesplash10-00di-9000000000-5dd321b564f1fce02fddView in MoNA LC-MS/MS

LC-MS/MS Spectrum – ESI-ITFT , positivesplash10-00di-9000000000-f889346f99d6d7db1b81View in MoNA LC-MS/MS

LC-MS/MS Spectrum – ESI-ITFT , positivesplash10-00di-9000000000-0fea8743cbffa1f47cc9View in MoNA LC-MS/MS

LC-MS/MS Spectrum – ESI-ITFT , positivesplash10-00di-9000000000-53b5cfe29b50d0516525View in MoNA LC-MS/MS

LC-MS/MS Spectrum – ESI-ITFT , positivesplash10-0uk9-9660000000-72d3715889c0876f6a6eView in MoNA LC-MS/MS

LC-MS/MS Spectrum – ESI-ITFT , positivesplash10-0ue9-4890000000-b827893c3c73e7734681View in MoNA LC-MS/MS

LC-MS/MS Spectrum – APCI-ITFT , positivesplash10-00di-0090000000-8e224569e1c307d0870dView in MoNA LC-MS/MS

LC-MS/MS Spectrum – APCI-ITFT , positivesplash10-000i-9000000000-b0c6dea58b3ee2a72e2bView in MoNA LC-MS/MS

LC-MS/MS Spectrum – APCI-ITFT , positivesplash10-000i-9000000000-2b355d36747746bb1c7fView in MoNA LC-MS/MS

LC-MS/MS Spectrum – APCI-ITFT , positivesplash10-000i-9000000000-4396ff78c3e79cf0697eView in MoNA LC-MS/MS

LC-MS/MS Spectrum – APCI-ITFT , positivesplash10-000i-9000000000-deadf141c1fe66949facView in MoNA LC-MS/MS

LC-MS/MS Spectrum – APCI-ITFT , positivesplash10-00di-0090000000-d098665a0cf9cd03f30dView in MoNA Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

Biological Properties Cellliar Locations

Membrane

Biofluid Locations

Not Available Tissue Location

Not Available Pathways

Not Available Normal Concentrations Not Available Abnormal Concentrations

Not Available Associated Disorders and Diseases Disease References

None Associated OMIM IDs

None External Links DrugBank ID

Not Available DrugBank Metabolite ID

Not Available Phenol Explorer Compound ID

Not Available Phenol Explorer Metabolite ID

Not Available FoodDB ID

FDB000745 KNApSAcK ID

Not Available Chemspider ID

15016 KEGG Compound ID

Not Available BioCyc ID

Not Available BiGG ID

Not Available Wikipedia Link

Not Available NuGOwiki Link

HMDB29586 Metagene Link

HMDB29586 METLIN ID

Not Available PubChem Compound

15793 PDB ID

Not Available ChEBI ID

63866

Product: BMS-3

References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

PMID: 9353402

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