Butyl Oleate

Details

• Internal ID: 6a36c1db-1550-4f99-9b8d-ad94bed55016
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: butyl (Z)-octadec-9-enoate
• InChI: 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
• Popularity: 247 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₄₂O₂
• Molecular Weight: 338.60 g/mol
• Exact Mass: 338.318480578 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 8.80
• Atomic LogP (AlogP): 7.37
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 18

Synonyms

• 142-77-8
• n-Butyl oleate
• Butyl cis-9-octadecenoate
• Advaplast 42
• Kesscoflex BO
• 1-Butyl oleate
• OLEIC ACID, BUTYL ESTER
• butyloleate
• Wilmar Butyl Oleate
• Witcizer 100
• Witcizer 101
• Bytyl oleate
• Kessco 554
• Uniflex BYO
• Vinicizer 30
• Plasthall 503
• Plasthall 914
• Hallco C-503 Plasticizer
• Hallco C 503
• 9-Octadecenoic acid (Z)-, butyl ester
• 9-Octadecenoic acid (9Z)-, butyl ester
• 9-Octadecenoic acid, butyl ester (Z)-
• DTXSID7027099
• CHEBI:82946
• NSC-6700
• (Z)-octadec-9-enoic acid butyl ester
• DTXCID007099
• 487I65419Q
• RefChem:856500
• 205-559-6
• butyl (Z)-octadec-9-enoate
• Butyl (Z)-9-octadecenoate
• butyl (9Z)-octadec-9-enoate
• MFCD00053819
• 9-Octadecenoic acid, butyl ester
• Advaplast 42 (VAN)
• HSDB 5483
• Oleic acid butyl ester
• NSC 6700
• EINECS 205-559-6
• Oleic Acid n-Butyl Ester
• BRN 1728057
• 9-Octadecenoic acid, butyl ester (cis)
• AI3-00660
• (E)-9-Octadecenoic acid butyl ester
• Butyl oleic acid
• UNII-487I65419Q
• N-Butyl oleic acid
• Oleate, butyl ester
• 1-Butyl oleic acid
• AEC BUTYL OLEATE
• Butyl 9-octadecenoic acid
• Elaidic acid, butyl ester
• SCHEMBL79292
• butyl (9Z)octadec-9-enoate
• 4-02-00-01653 (Beilstein Handbook Reference)
• CHEMBL3183174
• NSC6700
• Butyl 9-octadecenoate or 9-18:1
• Tox21_202744
• LMFA07010975
• (Z)-9-Octadecenoic acid butyl ester
• AKOS024386323
• HY-W127377
• OLEIC ACID, BUTYL ESTER [HSDB]
• s12223
• NCGC00260292-01
• AS-13009
• CAS-142-77-8
• CS-0185614
• NS00012058
• ST51037381
• Q27156481

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.7908	79.08%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Plasma membrane	0.4591	45.91%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.8060	80.60%
OATP1B3 inhibitior	+	0.8915	89.15%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5800	58.00%
P-glycoprotein inhibitior	-	0.6408	64.08%
P-glycoprotein substrate	-	0.9485	94.85%
CYP3A4 substrate	-	0.5327	53.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.9367	93.67%
CYP2C9 inhibition	-	0.9404	94.04%
CYP2C19 inhibition	-	0.9332	93.32%
CYP2D6 inhibition	-	0.9270	92.70%
CYP1A2 inhibition	+	0.5902	59.02%
CYP2C8 inhibition	-	0.7762	77.62%
CYP inhibitory promiscuity	-	0.7514	75.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.6571	65.71%
Eye corrosion	+	0.9617	96.17%
Eye irritation	+	0.9431	94.31%
Skin irritation	+	0.6057	60.57%
Skin corrosion	-	0.9939	99.39%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4688	46.88%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6914	69.14%
skin sensitisation	+	0.8576	85.76%
Respiratory toxicity	-	0.9778	97.78%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.4547	45.47%
Acute Oral Toxicity (c)	III	0.8627	86.27%
Estrogen receptor binding	-	0.8682	86.82%
Androgen receptor binding	-	0.7729	77.29%
Thyroid receptor binding	-	0.5499	54.99%
Glucocorticoid receptor binding	-	0.7093	70.93%
Aromatase binding	-	0.8683	86.83%
PPAR gamma	-	0.6938	69.38%
Honey bee toxicity	-	0.9822	98.22%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	+	0.8778	87.78%
Fish aquatic toxicity	+	0.9786	97.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	98.85%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.54%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.53%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	93.63%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.12%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.50%	85.94%
CHEMBL2581	P07339	Cathepsin D	90.22%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	87.66%	90.17%
CHEMBL1781	P11387	DNA topoisomerase I	86.79%	97.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.47%	91.11%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.89%	91.81%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.93%	96.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.74%	92.86%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.55%	96.95%
CHEMBL5255	O00206	Toll-like receptor 4	83.46%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.92%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.58%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	80.93%	98.03%

Plants that contains it

• Litchi chinensis

Cross-Links

• PubChem: 5354342
• NPASS: NPC223677