Pentyl hexanoate

Details

• Internal ID: c9dc82c6-fa56-4997-8daa-d22f4fff2e53
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: pentyl hexanoate
• SMILES (Canonical): CCCCCC(=O)OCCCCC
• SMILES (Isomeric): CCCCCC(=O)OCCCCC
• InChI: InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3
• InChI Key: WRFZKAGPPQGDDQ-UHFFFAOYSA-N
• Popularity: 60 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₂O₂
• Molecular Weight: 186.29 g/mol
• Exact Mass: 186.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• 540-07-8
• Amyl hexanoate
• Amyl caproate
• n-Amyl caproate
• Hexanoic acid, pentyl ester
• Amyl capronate
• Pentyl caproate
• Amyl hexoate
• valeryl hexanoate
• Hexanoic Acid Pentyl Ester
• FEMA No. 2074
• Amyl hexanoate (natural)
• n-Caproic acid n-amyl ester
• NSC 46119
• n-Amyl n-hexanoate
• EINECS 208-732-4
• Pentyl ester hexanoic acid
• BRN 1760251
• UNII-5M61M1AL1H
• AI3-06030
• 5M61M1AL1H
• DTXSID0047581
• NSC-46119
• WE(5:0/6:0)
• Hexanoic acid pentyl
• Hexanoic Acid Amyl Ester
• AMYL HEXANOATE [FHFI]
• N-AMYL CAPROATE [MI]
• SCHEMBL333234
• Amyl hexanoate, >=98%, FG
• CHEMBL3187784
• DTXCID8027581
• FEMA 2074
• CHEBI:179383
• WRFZKAGPPQGDDQ-UHFFFAOYSA-N
• Amyl hexanoate, analytical standard
• NSC46119
• NSC53794
• Tox21_302698
• LMFA07010437
• MFCD00027281
• NSC-53794
• AKOS024319273
• LS-2562
• NCGC00256827-01
• CAS-540-07-8
• CS-0362574
• FT-0632344
• H0106
• Q7165332

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.9440	94.40%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6090	60.90%
OATP2B1 inhibitior	-	0.8396	83.96%
OATP1B1 inhibitior	+	0.9156	91.56%
OATP1B3 inhibitior	+	0.9171	91.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8032	80.32%
P-glycoprotein inhibitior	-	0.9765	97.65%
P-glycoprotein substrate	-	0.9548	95.48%
CYP3A4 substrate	-	0.6195	61.95%
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	-	0.9062	90.62%
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	+	0.9590	95.90%
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	-	0.6890	68.90%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5324	53.24%
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	+	0.5898	58.98%
Acute Oral Toxicity (c)	III	0.8356	83.56%
Estrogen receptor binding	-	0.8994	89.94%
Androgen receptor binding	-	0.8695	86.95%
Thyroid receptor binding	-	0.8183	81.83%
Glucocorticoid receptor binding	-	0.9002	90.02%
Aromatase binding	-	0.8998	89.98%
PPAR gamma	-	0.8215	82.15%
Honey bee toxicity	-	0.9879	98.79%
Biodegradation	+	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6194	61.94%
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	96.34%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.30%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.34%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.59%	97.25%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.38%	92.08%
CHEMBL2581	P07339	Cathepsin D	89.01%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	88.25%	89.63%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.00%	85.94%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.19%	96.00%
CHEMBL299	P17252	Protein kinase C alpha	84.60%	98.03%
CHEMBL5255	O00206	Toll-like receptor 4	82.07%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.62%	94.33%
CHEMBL2885	P07451	Carbonic anhydrase III	80.37%	87.45%

Plants that contains it

• Capsicum annuum
• Heracleum dissectum
• Polygala senega

Cross-Links

• PubChem: 10886
• NPASS: NPC154642
• LOTUS: LTS0160829
• wikiData: Q7165332