Butyl hexanoate

Details

• Internal ID: 22ebc36d-8cab-4abd-be9b-7d68346a6ecb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: butyl hexanoate
• SMILES (Canonical): CCCCCC(=O)OCCCC
• SMILES (Isomeric): CCCCCC(=O)OCCCC
• InChI: InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3
• InChI Key: RPRPDTXKGSIXMD-UHFFFAOYSA-N
• Popularity: 121 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₂
• Molecular Weight: 172.26 g/mol
• Exact Mass: 172.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• 626-82-4
• Butyl caproate
• Hexanoic acid, butyl ester
• N-BUTYL HEXANOATE
• Hexanoic Acid Butyl Ester
• n-Caproic acid n-butyl ester
• n-Butyl caproate
• n-Butyl n-hexanoate
• FEMA No. 2201
• Butyl caproate (natural)
• NSC 4022
• Butyl ester of hexanoic acid
• EINECS 210-964-6
• BRN 1754426
• UNII-EBK588Q27T
• n-Caproic acid-n-butyl ester
• AI3-06129
• EBK588Q27T
• NSC-4022
• WE(4:0/6:0)
• butylhexanoat
• Hexanoic acid butyl
• SCHEMBL48779
• Butyl caproate, NSC 4022
• BUTYL HEXANOATE [FHFI]
• Butyl hexanoate, >=98%, FG
• DTXSID8060824
• CHEBI:89561
• FEMA 2201
• BUTYL HEXANOATE [USP-RS]
• NSC4022
• RPRPDTXKGSIXMD-UHFFFAOYSA-N
• Butyl hexanoate, analytical standard
• LMFA07010436
• MFCD00053804
• AKOS015904473
• CS-W010768
• LS-2599
• FT-0688097
• H0107
• A868399
• Q3135039
• Butyl hexanoate, United States Pharmacopeia (USP) Reference Standard
• Butyl Hexanoate; n-Caproic acid n-butyl ester; n-Hexanoic acid n-butyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.9461	94.61%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6090	60.90%
OATP2B1 inhibitior	-	0.8393	83.93%
OATP1B1 inhibitior	+	0.9094	90.94%
OATP1B3 inhibitior	+	0.9171	91.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8762	87.62%
P-glycoprotein inhibitior	-	0.9715	97.15%
P-glycoprotein substrate	-	0.9576	95.76%
CYP3A4 substrate	-	0.6042	60.42%
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	-	0.8921	89.21%
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	+	0.9839	98.39%
Skin irritation	-	0.6447	64.47%
Skin corrosion	-	0.9941	99.41%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6900	69.00%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5176	51.76%
skin sensitisation	+	0.7184	71.84%
Respiratory toxicity	-	0.9778	97.78%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.6083	60.83%
Acute Oral Toxicity (c)	III	0.8356	83.56%
Estrogen receptor binding	-	0.9190	91.90%
Androgen receptor binding	-	0.8786	87.86%
Thyroid receptor binding	-	0.8452	84.52%
Glucocorticoid receptor binding	-	0.9234	92.34%
Aromatase binding	-	0.9198	91.98%
PPAR gamma	-	0.8195	81.95%
Honey bee toxicity	-	0.9889	98.89%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6094	60.94%
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	96.65%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.39%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.33%	97.29%
CHEMBL2581	P07339	Cathepsin D	89.06%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.25%	97.25%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.08%	85.94%
CHEMBL230	P35354	Cyclooxygenase-2	87.03%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.57%	92.08%
CHEMBL299	P17252	Protein kinase C alpha	82.52%	98.03%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.29%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.21%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.27%	94.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.18%	91.81%

Plants that contains it

• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Bothriochloa bladhii
• Chaenomeles sinensis
• Prunus armeniaca
• Spondias mombin
• Vanilla planifolia

Cross-Links

• PubChem: 12294
• NPASS: NPC158527
• LOTUS: LTS0254165
• wikiData: Q3135039