ContaminantDB: 9-Octadecen-1-amine

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:04:54 UTC

Update Date

2016-11-09 01:13:59 UTC

Accession Number

CHEM009433

Identification

Common Name

9-Octadecen-1-amine

Class

Small Molecule

Description

Oleylamine is an organic compound with a molecular formula C18H35NH2. It is an unsaturated fatty amine related to the fatty acid oleic acid. The pure compound is a clear and colorless liquid. Commercially available oleylamine reagents vary in color from clear and colorless to varying degrees of yellow due to impurities. The major impurities include trans isomer (elaidylamine) and other long chain amines with varying chain lengths. Minor impurities include oxygen-containing substances such as amides and nitroalkanes.

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
AmF 355	MeSH
N-cis-9-Octadecenylamine	MeSH
Oleylamine phosphate (1:1)	MeSH
1-Octadeceneamine hydrofluoride	MeSH
Oleylamine acetate, (Z)-isomer	MeSH
Oleylamine acetate	MeSH
Amine fluoride 335	MeSH
9-Octadecen-1-amine	MeSH
Oleylamine phosphate (1:1), (Z)-isomer	MeSH
Oleamine	MeSH
Oleylamine hydrochloride, (Z)-isomer	MeSH
Oleoylamine	MeSH
Oleylamine hydrofluoride	MeSH
Oleylamine, (e)-isomer	MeSH
Oleylamine, (Z)-isomer	MeSH
Oleylamine hydrofluoride, (Z)-isomer	MeSH
Oleylamine	MeSH

Chemical Formula

C₁₈H₃₇N

Average Molecular Mass

267.501 g/mol

Monoisotopic Mass

267.293 g/mol

CAS Registry Number

112-90-3

IUPAC Name

(9Z)-octadec-9-en-1-amine

Traditional Name

oleylamine

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCN

InChI Identifier

InChI=1S/C18H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-19H2,1H3/b10-9-

InChI Key

QGLWBTPVKHMVHM-KTKRTIGZSA-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

Not Available

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	4.0e-05 g/L	ALOGPS
logP	7.51	ALOGPS
logP	6.56	ChemAxon
logS	-6.8	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	15	ChemAxon
Refractivity	89.32 m³·mol⁻¹	ChemAxon
Polarizability	37.56 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gb9-0190000000-f194b26f730102784658	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-6890000000-671d24a665dcdb607211	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9610000000-b675aae3ec6c265dcc9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-2e7d9ef7639d73cbeb30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-88dfc91b3533e093b67d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-009m-7690000000-6e446f0d3e08c97faa70	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

Not Available

FooDB ID

Not Available

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

Oleylamine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

5356789

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

9-Octadecen-1-amine (CHEM009433)

Structure for CHEM009433: 9-Octadecen-1-amine