Octyl butyrate

Details

• Internal ID: 65c67446-324f-4aa8-9f00-0fb7d7c4174d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: octyl butanoate
• SMILES (Canonical): CCCCCCCCOC(=O)CCC
• SMILES (Isomeric): CCCCCCCCOC(=O)CCC
• InChI: InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3
• InChI Key: PWLNAUNEAKQYLH-UHFFFAOYSA-N
• Popularity: 93 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₄O₂
• Molecular Weight: 200.32 g/mol
• Exact Mass: 200.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.69
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• 110-39-4
• Octyl butanoate
• BUTANOIC ACID, OCTYL ESTER
• n-Octyl butyrate
• Butyric acid, octyl ester
• n-Octyl n-butyrate
• Caprylyl Butyrate
• n-Octyl butanoate
• FEMA No. 2807
• Butyric Acid Octyl Ester
• Octyl butyrate (natural)
• UNII-5YEU4O369L
• 5YEU4O369L
• EINECS 203-762-4
• NSC 72032
• NSC-72032
• AI3-24204
• WE(8:0/4:0)
• Butanoic acid, octylester
• BUTANOATE, OCTYL
• Butanoic acid,octylester
• butanoic acid octyl ester
• Butyric acid n-octyl ester
• OCTYL BUTYRATE [FHFI]
• SCHEMBL332746
• Octyl butyrate, >=98%, FG
• CAPRYLYL BUTYRATE [INCI]
• CHEMBL4634201
• DTXSID9059387
• CHEBI:89726
• FEMA 2807
• PWLNAUNEAKQYLH-UHFFFAOYSA-N
• Butyric acid, octyl ester (8CI)
• NSC72032
• LMFA07010420
• MFCD00048939
• AKOS015914017
• Octyl butyrate, natural (US), >=95%
• AS-56577
• CS-0335387
• D95731
• A894906
• Q27161916

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.9447	94.47%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6090	60.90%
OATP2B1 inhibitior	-	0.8393	83.93%
OATP1B1 inhibitior	+	0.9170	91.70%
OATP1B3 inhibitior	+	0.9171	91.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7121	71.21%
P-glycoprotein inhibitior	-	0.9609	96.09%
P-glycoprotein substrate	-	0.9373	93.73%
CYP3A4 substrate	-	0.5754	57.54%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9513	95.13%
CYP2C9 inhibition	-	0.9277	92.77%
CYP2C19 inhibition	-	0.9391	93.91%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8523	85.23%
CYP inhibitory promiscuity	-	0.8517	85.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.6625	66.25%
Eye corrosion	+	0.9870	98.70%
Eye irritation	+	0.9874	98.74%
Skin irritation	-	0.6447	64.47%
Skin corrosion	-	0.9941	99.41%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5509	55.09%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5090	50.90%
skin sensitisation	+	0.7184	71.84%
Respiratory toxicity	-	1.0000	100.00%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5254	52.54%
Acute Oral Toxicity (c)	III	0.8356	83.56%
Estrogen receptor binding	-	0.9251	92.51%
Androgen receptor binding	-	0.8571	85.71%
Thyroid receptor binding	-	0.8346	83.46%
Glucocorticoid receptor binding	-	0.7559	75.59%
Aromatase binding	-	0.8971	89.71%
PPAR gamma	-	0.7574	75.74%
Honey bee toxicity	-	0.9860	98.60%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	+	0.7418	74.18%
Fish aquatic toxicity	+	0.9484	94.84%

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	95.89%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.05%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.35%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.01%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.15%	85.94%
CHEMBL202	P00374	Dihydrofolate reductase	87.79%	89.92%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	87.05%	96.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.63%	91.81%
CHEMBL2581	P07339	Cathepsin D	86.33%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	85.51%	87.45%
CHEMBL230	P35354	Cyclooxygenase-2	85.09%	89.63%
CHEMBL299	P17252	Protein kinase C alpha	82.57%	98.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.53%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	80.46%	90.17%

Plants that contains it

• Chaenomeles sinensis
• Heracleum antasiaticum
• Heracleum dissectum
• Heracleum persicum
• Pelargonium quercifolium
• Tordylium apulum

Cross-Links

• PubChem: 61030
• NPASS: NPC300054
• LOTUS: LTS0042120
• wikiData: Q104998797