ChemFOnt: Showing chemical card for N-butyl Oleate (CFc000043071)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:56 UTC

Chemfont ID

CFc000043071

Molecule Identification

Common Name

N-butyl Oleate

Definition

N-butyl Oleate, also known as 1-Butyl oleic acid or Butyl 9-octadecenoate, is classified as a member of the Fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. N-butyl Oleate is considered to be practically insoluble (in water) and basic. N-butyl Oleate is a fatty ester lipid molecule

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Butyl oleate	ChEBI
Butyl 9-octadecenoate	ChEBI
Butyl oleate	ChEBI
Oleic acid, butyl ester	ChEBI
1-Butyl oleic acid	Generator
Butyl 9-octadecenoic acid	Generator
Butyl oleic acid	Generator
Oleate, butyl ester	Generator
N-Butyl oleic acid	Generator
Butyl (Z)-octadec-9-enoic acid	Generator, HMDB
Butyloleate	MeSH, HMDB

Chemical Formula

C₂₂H₄₂O₂

Average Molecular Weight

338.576

Monoisotopic Molecular Weight

338.318480592

IUPAC Name

butyl (9Z)-octadec-9-enoate

Traditional Name

butyl oleate

CAS Registry Number

142-77-8

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OCCCC

InChI Identifier

InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-

InChI Key

WIBFFTLQMKKBLZ-SEYXRHQNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid ester (CHEBI:82946 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062659)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.4e-05 g/L	ALOGPS
logP	8.78	ALOGPS
logP	8.25	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	106.04 m³·mol⁻¹	ChemAxon
Polarizability	45.37 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

External Links

HMDB ID

HMDB0062659

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5354342

PDB ID

Not Available

ChEBI ID

82946

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-butyl Oleate (CFc000043071)

MOL for CFc000043071 (N-butyl Oleate)

3D MOL for CFc000043071 (N-butyl Oleate)

3D SDF for CFc000043071 (N-butyl Oleate)

3D-SDF for CFc000043071 (N-butyl Oleate)

PDB for CFc000043071 (N-butyl Oleate)

3D PDB for CFc000043071 (N-butyl Oleate)

SMILES for CFc000043071 (N-butyl Oleate)

INCHI for CFc000043071 (N-butyl Oleate)

Structure for CFc000043071 (N-butyl Oleate)

3D Structure for CFc000043071 (N-butyl Oleate)