ContaminantDB: 9-Octadecenoic acid (9Z)-, compd. with 2-aminoethanol (1:1)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (26)XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:31:45 UTC

Update Date

2026-05-14 18:22:53 UTC

Accession Number

CHEM011032

Identification

Common Name

9-Octadecenoic acid (9Z)-, compd. with 2-aminoethanol (1:1)

Class

Small Molecule

Description

Ethanolamine oleate is a mild sclerosing agent. It is composed of ethanolamine, a basic substance, which when combined with oleic acid forms a clear, straw to pale yellow colored, deliquescent oleate.

Contaminant Sources

HMDB Contaminants - Urine
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Monoethanolamine oleate	Kegg
Ethamolin	Kegg
Oldamin	Kegg
Monoethanolamine oleic acid	Generator
Ethanolamine oleic acid	Generator
beta-Hydroxyethylammonium oleate	HMDB
cis-9-Octadecenoic acid, ethanolamine salt	HMDB
Oleic acid, 2-aminoethyl ester	MeSH
Ethanolamine oleate	MeSH
(9Z)-Octadec-9-enoate
2-aminoethan-1-ol

Chemical Formula

C₂₀H₄₁NO₃

Average Molecular Mass

343.544 g/mol

Monoisotopic Mass

343.309 g/mol

CAS Registry Number

2272-11-9

IUPAC Name

(9Z)-octadec-9-enoic acid; 2-aminoethan-1-ol

Traditional Name

ethanolamine; oleic acid

SMILES

NCCO.CCCCCCCC\C=C/CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H34O2.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);4H,1-3H2/b10-9-;

InChI Key

KGWDUNBJIMUFAP-KVVVOXFISA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Not Available

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
logP	6.78	ChemAxon
pKa (Strongest Acidic)	4.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	87.4 m³·mol⁻¹	ChemAxon
Polarizability	37.09 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 ( TMS) - 70eV, Positive	splash10-001i-9100000000-e2cbdef448451ceae424	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-7a39d2ea52a4892093c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0009000000-7a39d2ea52a4892093c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0009000000-7a39d2ea52a4892093c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-7549513ded94c90c45ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0009000000-7549513ded94c90c45ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0009000000-7549513ded94c90c45ad	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

DB06689

HMDB ID

HMDB0015638

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

Ethanolamine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

5282489

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-Octadecenoic acid (9Z)-, compd. with 2-aminoethanol (1:1) (CHEM011032)

Structure for CHEM011032: 9-Octadecenoic acid (9Z)-, compd. with 2-aminoethanol (1:1)