Butyl Oleate (CED0020703)

Record Information

Version

1.0

Creation Date

2016-05-19 03:18:02 UTC

Update Date

2026-08-21 23:17:58 UTC

Accession Number

CHEM010183

Identification

Common Name

Butyl Oleate

Class

Small Molecule

Description

Butyl Oleate (C22H42O2) is a chemical compound with an average molecular weight of 338.58 g/mol. Butyl Oleate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. In industrial applications, this compound is utilized as a softener, conditioner, and deodorizer, as well as a nutrient and flavouring agent. Within the plastics industry, it is used in Acrylonitrile butadiene styrene and Polystyrene. The compound is found in or released from twelve recorded sources. In the category of Electrical & Electronic Equipment, it is associated with antennas, coils, cores yokes or armatures, communication cables or conductors, and colour television systems, among three other sources. In Building & Construction, it is found in floors, ceilings, and tents or canopies. Additionally, it is present in food contact materials related to food, cookware, and food processing. Recorded exposure routes for Butyl Oleate include oral, inhalation, and touch.

Contaminant Type

Not Available

Chemical 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 Mass

338.576 g/mol

Monoisotopic Mass

338.318 g/mol

CAS Registry Number

142-77-8

IUPAC Name

butyl (9Z)-octadec-9-enoate

Traditional Name

butyl oleate

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 )

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
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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-0532-9510000000-dd143b124a3fc321e55d	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-000i-1019000000-895c7df9bb1bbb45c1bf	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0532-9510000000-dd143b124a3fc321e55d	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-000i-1019000000-895c7df9bb1bbb45c1bf	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0aor-8590000000-c6e4613606e7a042f55b	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1149000000-f179ffe71f167da8dc29	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0avr-8492000000-976673482dfae0dbe8a3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9540000000-7ecd11c9a759a9cdd091	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01p9-1089000000-c89a782911ccc2029301	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01qi-2091000000-e5e9fbed6c104fc134ed	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08g3-9060000000-61a54c4d1cd6456b20a4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0049000000-af9c7d8454fe61e7dc59	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1069000000-5bdf3fd3feebe7f9ac65	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053r-4190000000-8b6f89fc0c69be4ba0fc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-4189000000-5579b5d5749167d4f37c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0abi-9472000000-81a992fb2307bedbde19	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9100000000-c395c9b6672262d40616	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
8381.0	Log mg/kg	[4700:15000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
490		Personal care & cosmetics	Not Available
494	Food contact materials	Food, food processing & cookware	Not Available
495	Ceilings	Building & Construction	Not Available
497	Floors	Building & Construction	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
509	Colour Television Systems	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	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	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	0.544945
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	4.04816
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	3.19182
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	2.80257
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	2.17978
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	1.01204
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	7.94062
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	1.32344
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	1.24559
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	1.40129
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	6.61718
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	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	9.41976
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	3.65891
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	14.5578
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	7.47353
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	1.40129
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	13.2344
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	0.700643
Click to view 3D structure	Platelet glycoprotein 4	P16671	Humans	Predicted (SEA)	0.0778492
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	1.24559
Click to view 3D structure	Esterase	A3QR02	Chilo suppressalis	Predicted (SEA)	0.544945
Click to view 3D structure	Cannabinoid receptor 2	P47936	Mus musculus	Predicted (SEA)	8.56341
Click to view 3D structure	Free fatty acid receptor 4	Q5NUL3	Humans	Predicted (SEA)	5.2159
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	1.08989