3-Methylbutyl octanoate

Details

• Internal ID: 6b0dc0a5-19ce-4df2-b48e-1257c2ba416a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 3-methylbutyl octanoate
• InChI: InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
• InChI Key: XKWSWANXMRXDES-UHFFFAOYSA-N
• Popularity: 72 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₆O₂
• Molecular Weight: 214.34 g/mol
• Exact Mass: 214.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 3.94
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• Isoamyl octanoate
• 3-METHYLBUTYL OCTANOATE
• Octanoic acid, 3-methylbutyl ester
• Isoamyl caprylate
• Isoamyl octanoate (natural)
• EINECS 218-004-8
• octanoic acid isopentyl ester
• UNII-2EX40079OL
• BRN 1767760
• AI3-01827
• 2EX40079OL
• WE(4:0(3Me)/8:0)
• DTXSID7062114
• ISOAMYL OCTANOATE [FHFI]
• CHEBI:87536
• FEMA 2080
• 4-02-00-00988 (Beilstein Handbook Reference)
• OCTANOIC ACID, ISOPENTYL-ESTER
• Isoamyl caprylic acid
• Isoamyl octanoic acid
• Isopentyl octanoic acid
• RefChem:94853
• Octanoate isopentyl ester
• 3-Methylbutyl octanoic acid
• DTXCID5036268
• XKWSWANXMRXDES-UHFFFAOYSA-N
• 2035-99-6
• Octanoic acid, isopentyl ester
• Isoamyl octylate
• Isopentyl octylate
• Isopentyl alcohol, octanoate
• FEMA No. 2080
• n-Caprylic acid isoamyl ester
• iso-Amyl n-octanoate
• MFCD00048917
• Octanoic acid, isoamyl ester
• Isoamyl n-Octanoate (contains 2-Methylbutyl n-Octanoate)
• Isoamyl n-Octanoate
• Isopentyl n-Octanoate
• 3-methylbutyloctanoate
• SCHEMBL856632
• n-Octanoic Acid Isoamyl Ester
• CHEMBL4642968
• Isoamyl octanoate, >=98%, FG
• Octanoic acid,3-methylbutyl ester
• CAA03599
• LMFA07010682
• Isoamyl octanoate, analytical standard
• AKOS015899575
• CS-W014922
• HY-W014206
• AS-61682
• Isoamyl octanoate, natural, >=98%, FG
• NS00012661
• O0031
• D91789
• F336066
• Q11735352

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.9042	90.42%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6287	62.87%
OATP2B1 inhibitior	-	0.8446	84.46%
OATP1B1 inhibitior	+	0.9282	92.82%
OATP1B3 inhibitior	+	0.9225	92.25%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7551	75.51%
P-glycoprotein inhibitior	-	0.9504	95.04%
P-glycoprotein substrate	-	0.8604	86.04%
CYP3A4 substrate	-	0.5553	55.53%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9623	96.23%
CYP2C9 inhibition	-	0.9046	90.46%
CYP2C19 inhibition	-	0.9226	92.26%
CYP2D6 inhibition	-	0.9350	93.50%
CYP1A2 inhibition	-	0.6515	65.15%
CYP2C8 inhibition	-	0.9383	93.83%
CYP inhibitory promiscuity	-	0.8715	87.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.6057	60.57%
Eye corrosion	+	0.9667	96.67%
Eye irritation	+	0.9560	95.60%
Skin irritation	-	0.7793	77.93%
Skin corrosion	-	0.9949	99.49%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5787	57.87%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5107	51.07%
skin sensitisation	+	0.7240	72.40%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.4732	47.32%
Acute Oral Toxicity (c)	III	0.8938	89.38%
Estrogen receptor binding	-	0.9009	90.09%
Androgen receptor binding	-	0.8726	87.26%
Thyroid receptor binding	-	0.6096	60.96%
Glucocorticoid receptor binding	-	0.6365	63.65%
Aromatase binding	-	0.8867	88.67%
PPAR gamma	-	0.7623	76.23%
Honey bee toxicity	-	0.9847	98.47%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5918	59.18%
Fish aquatic toxicity	+	0.9587	95.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.05%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.86%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.76%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.89%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.78%	85.94%
CHEMBL230	P35354	Cyclooxygenase-2	93.52%	89.63%
CHEMBL299	P17252	Protein kinase C alpha	93.18%	98.03%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	90.78%	90.24%
CHEMBL2885	P07451	Carbonic anhydrase III	90.05%	87.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.83%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.82%	93.56%
CHEMBL1907	P15144	Aminopeptidase N	89.45%	93.31%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.45%	91.81%
CHEMBL2996	Q05655	Protein kinase C delta	89.03%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.82%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.94%	96.47%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.22%	92.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.94%	90.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.86%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.18%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.06%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	83.61%	90.17%
CHEMBL202	P00374	Dihydrofolate reductase	83.58%	89.92%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.41%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.90%	82.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.87%	92.50%

Plants that contains it

• Bothriochloa bladhii
• Hippophae rhamnoides

Cross-Links

• PubChem: 16255
• NPASS: NPC72240
• LOTUS: LTS0005761
• wikiData: Q11735352