ContaminantDB: OCTADECYLAMINE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:19:38 UTC

Update Date

2016-11-09 01:09:50 UTC

Accession Number

CHEM006941

Identification

Common Name

OCTADECYLAMINE

Class

Small Molecule

Description

An 18-carbon primary aliphatic amine.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Aminooctadecane	ChEBI
1-Octadecanamine	ChEBI
1-Octadecylamine	ChEBI
Monooctadecylamine	ChEBI
N-Octadecylamine	ChEBI
N-Stearylamine	ChEBI
Stearamine	ChEBI
Stearyl amine	ChEBI
Stearylamine	ChEBI
1-Octadecanamine, 9ci	HMDB
Adogenen 142	HMDB
Alamine 7	HMDB
Alamine 7D	HMDB
Amine ab	HMDB
Amines, hydrogenated tallow alkyl	HMDB
Armeen 1180	HMDB
Armeen 118D	HMDB
Armeen 18	HMDB
Armeen 18D	HMDB
Armid HTD	HMDB
Armofilm	HMDB
Crodamine 1.18D	HMDB
Farmin 80	HMDB
Hydrogenated tallowamine	HMDB
Kemamine p 990	HMDB
Kemamine p-990, p-990D	HMDB
Kemamine P990	HMDB
Nissan amine ab	HMDB
Noram SH	HMDB
Octadecan-1-amine	HMDB
OCTADECANE,1-amino	HMDB
Octadecylamineadogenen 142	HMDB
Oktadecylamin	HMDB
Steamfilm FG	HMDB
Tallow amine, hydrogenated	HMDB
1-Octadecanamine, hydrochloride	HMDB
Octadecyl ammonium chloride	HMDB
Stearylamine hydrochloride	HMDB
Octadecylamine hydrochloride	HMDB
1-Octadecanamine, hydrochloride (1:1)	HMDB
Stearylammonium chloride	HMDB
Octadecylamine	ChEBI

Chemical Formula

C₁₈H₃₉N

Average Molecular Mass

269.509 g/mol

Monoisotopic Mass

269.308 g/mol

CAS Registry Number

124-30-1

IUPAC Name

octadecan-1-amine

Traditional Name

octadecylamine

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

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

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary aliphatic amine (CHEBI:63866 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.3e-05 g/L	ALOGPS
logP	8.27	ALOGPS
logP	6.92	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	88.21 m³·mol⁻¹	ChemAxon
Polarizability	39.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9620000000-d0c51790ac4dfb6c61a9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-00di-0090000000-4de647043296febab8b6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-000i-9000000000-ebf388dc55fd6acec40a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-000i-9000000000-a74f36660ee2ff74827b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-000i-9000000000-5f5a770c8835bea05c95	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-000i-9000000000-59c11323d3ef1c2940a2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-00di-0090000000-a9d76e03bc7ec4910dc9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-00di-4090000000-f63a914ff7c1ac211303	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-00di-9000000000-5dd321b564f1fce02fdd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-00di-9000000000-f889346f99d6d7db1b81	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-00di-9000000000-0fea8743cbffa1f47cc9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-00di-9000000000-53b5cfe29b50d0516525	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0uk9-9660000000-72d3715889c0876f6a6e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0ue9-4890000000-b827893c3c73e7734681	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-00di-0090000000-8e224569e1c307d0870d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-000i-9000000000-b0c6dea58b3ee2a72e2b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-000i-9000000000-2b355d36747746bb1c7f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-000i-9000000000-4396ff78c3e79cf0697e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-000i-9000000000-deadf141c1fe66949fac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-00di-0090000000-d098665a0cf9cd03f30d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0090000000-d2873496d1221d609ff0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-5590000000-1ab82a0226f8cc3b3351	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9410000000-af29abdabd02c89758de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-3a82944065654c7b2d28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-b2dbe87b8c811dad5543	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ukl-7790000000-8a1cd7a646606be6bd50	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0029586

FooDB ID

FDB000745

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

15016

ChEBI ID

63866

PubChem Compound ID

15793

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21147483

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21561069

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22084830

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

OCTADECYLAMINE (CHEM006941)

Structure for CHEM006941: OCTADECYLAMINE