Pentyl butyrate

Details

• Internal ID: 93f6d5ab-c2bc-4f5b-8fab-e3eaf850975f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: pentyl butanoate
• SMILES (Canonical): CCCCCOC(=O)CCC
• SMILES (Isomeric): CCCCCOC(=O)CCC
• InChI: InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3
• InChI Key: CFNJLPHOBMVMNS-UHFFFAOYSA-N
• Popularity: 150 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₈O₂
• Molecular Weight: 158.24 g/mol
• Exact Mass: 158.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• Amyl butyrate
• Pentyl butanoate
• 540-18-1
• n-Amyl butyrate
• Amyl butanoate
• Butanoic acid, pentyl ester
• 1-Pentyl butyrate
• n-Pentyl butanoate
• Butyric acid, pentyl ester
• n-Pentyl n-butyrate
• n-Pentyl butyrate
• FEMA No. 2059
• Amyl butyrate (natural)
• N-Amyl n-butyrate
• NSC 7935
• EINECS 208-739-2
• Butanoic acid pentyl ester
• UNII-3Q2JP0VD8J
• BRN 1752307
• 3Q2JP0VD8J
• AI3-06124
• DTXSID4041604
• CHEBI:87684
• NSC-7935
• amylbutyrat
• pentylbutyrate
• Pentyl butanoate, 9CI
• N-Amyl butyrate, 8CI
• Butyric Acid Amyl Ester
• AMYL BUTYRATE [FCC]
• n-Butyric acid n-amyl ester
• AMYL BUTYRATE [FHFI]
• WLN: 5OV3
• N-AMYL BUTYRATE [MI]
• SCHEMBL117196
• Amyl butyrate, >=98%, FG
• CHEMBL3183048
• DTXCID2021604
• FEMA 2059
• NSC7935
• CFNJLPHOBMVMNS-UHFFFAOYSA-N
• Tox21_302013
• LMFA07010989
• MFCD00048850
• NA2620
• UN2620
• AKOS015903371
• LS-2556
• NCGC00255424-01
• CAS-540-18-1
• B0755
• FT-0686709
• Q419484
• InChI=1/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.9275	92.75%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6090	60.90%
OATP2B1 inhibitior	-	0.8355	83.55%
OATP1B1 inhibitior	+	0.9027	90.27%
OATP1B3 inhibitior	+	0.9171	91.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8835	88.35%
P-glycoprotein inhibitior	-	0.9823	98.23%
P-glycoprotein substrate	-	0.9413	94.13%
CYP3A4 substrate	-	0.5926	59.26%
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	-	0.8760	87.60%
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	+	0.9843	98.43%
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	-	0.7888	78.88%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5301	53.01%
skin sensitisation	+	0.7184	71.84%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5234	52.34%
Acute Oral Toxicity (c)	III	0.8356	83.56%
Estrogen receptor binding	-	0.9630	96.30%
Androgen receptor binding	-	0.8820	88.20%
Thyroid receptor binding	-	0.8758	87.58%
Glucocorticoid receptor binding	-	0.9195	91.95%
Aromatase binding	-	0.9116	91.16%
PPAR gamma	-	0.8819	88.19%
Honey bee toxicity	-	0.9856	98.56%
Biodegradation	+	0.8750	87.50%
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	95.14%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.44%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.50%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.25%	97.29%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	88.04%	96.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.93%	85.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.79%	97.25%
CHEMBL202	P00374	Dihydrofolate reductase	87.79%	89.92%
CHEMBL2581	P07339	Cathepsin D	86.24%	98.95%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.53%	91.81%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.53%	94.33%
CHEMBL2885	P07451	Carbonic anhydrase III	81.07%	87.45%
CHEMBL230	P35354	Cyclooxygenase-2	81.04%	89.63%

Plants that contains it

• Annona reticulata
• Capsicum annuum
• Prunus armeniaca
• Vitis vinifera

Cross-Links

• PubChem: 10890
• NPASS: NPC12904
• LOTUS: LTS0030398
• wikiData: Q419484