9-Octadecenoic acid (9Z)-, compd. with 2-aminoethanol (1:1) (CED0120991)

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

9-Octadecenoic acid (9Z)-, compd. with 2-aminoethanol (1:1) belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This lipid-like molecule has the chemical formula C20H41NO3 and an average molecular weight of 343.54 g/mol. Industrially, the compound is used as an emulsifier. It has been identified in two recorded sources: antennas within electrical and electronic equipment, and vasoprotectives used in healthcare, pharmaceuticals, and veterinary products. Regarding its biological activity, it serves as an activator of Coagulation factor XII (F12). The recorded route of exposure for this compound is intravenous.

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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	No	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	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-001i-9100000000-e2cbdef448451ceae424	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0009000000-7a39d2ea52a4892093c7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0009000000-7a39d2ea52a4892093c7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0009000000-7a39d2ea52a4892093c7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0009000000-7549513ded94c90c45ad	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0009000000-7549513ded94c90c45ad	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0009000000-7549513ded94c90c45ad	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
5094.0	Log mg/kg	[2900:9100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
292	Vasoprotectives	Healthcare, pharmaceuticals & veterinary products	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	0.311397
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	0.311397
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	0.311397
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	1.24559
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	0.544945
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	0.311397
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	5.52729
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	5.83869
Click to view 3D structure	Free fatty acid receptor 4	Q5NUL3	Humans	Predicted (SEA)	1.01204
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	3.26967
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	10.5875
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	4.51525
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	11.366
Click to view 3D structure	Oxoeicosanoid receptor 1	Q8TDS5	Humans	Predicted (SEA)	0.544945
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	2.17978
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	9.49761
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	10.4318
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 2	P31646	Rattus norvegicus	Predicted (SEA)	0.311397
Click to view 3D structure	Cannabinoid receptor 2	P47936	Mus musculus	Predicted (SEA)	8.09632
Click to view 3D structure	Esterase	A3QR02	Chilo suppressalis	Predicted (SEA)	0.700643
Click to view 3D structure	Cannabinoid receptor 2	Q9QZN9	Rattus norvegicus	Predicted (SEA)	2.64687
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	2.49118
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	2.72472
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	8.09632
Click to view 3D structure	Toll-like receptor 2	O60603	Humans	Predicted (SEA)	1.08989