Butyl butyrate

Details

• Internal ID: 5a39916f-2693-4189-9a38-85449fc136ac
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: butyl butanoate
• SMILES (Canonical): CCCCOC(=O)CCC
• SMILES (Isomeric): CCCCOC(=O)CCC
• InChI: InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
• InChI Key: XUPYJHCZDLZNFP-UHFFFAOYSA-N
• Popularity: 560 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆O₂
• Molecular Weight: 144.21 g/mol
• Exact Mass: 144.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 109-21-7
• Butyl butanoate
• n-Butyl butyrate
• Butanoic acid, butyl ester
• n-Butyl butanoate
• Butyric Acid Butyl Ester
• 1-Butyl butyrate
• Butyl butylate
• N-BUTYL N-BUTYRATE
• Butyric acid, butyl ester
• Butyl n-butyrate
• n-Butyl n-butanoate
• FEMA No. 2186
• butryl butyrate
• Butyl butyrate (natural)
• NSC 8458
• CCRIS 6551
• butanoic acid butyl ester
• EINECS 203-656-8
• Butyric acid n-butyl ester
• BRN 1747101
• Butyl ester of butanoic acid
• UNII-1BHV00T1M4
• n-Butyric acid n-butyl ester
• AI3-06125
• 1BHV00T1M4
• NSC-8458
• Butylbutyrate
• WE(4:0/4:0)
• 4-02-00-00789 (Beilstein Handbook Reference)
• n-BUTYL-n-BUTYRATE
• Butyric acid butyl
• Butyl Butyrate Natural
• Butyl butyrate, 98%
• BUB (CHRIS Code)
• BUTANOATE, BUTYL
• N-BUTYL-BUTYRATE
• n-butyric n-butyl ester
• Butyric acid-butyl ester
• BUTYL BUTYRATE [FCC]
• WLN: 4OV3
• BUTYL BUTYRATE [FHFI]
• SCHEMBL113994
• DTXSID7041702
• CHEBI:87429
• FEMA 2186
• N-BUTYL N-BUTYRATE [MI]
• NSC8458
• Butyl butyrate, analytical standard
• LMFA07010418
• MFCD00009450
• Butyl butyrate, >=98%, FCC, FG
• AKOS009165857
• LS-2593
• B0757
• Butyl butyrate, natural, >=98%, FCC, FG
• FT-0654703
• EN300-52980
• A801979
• Butanoic acid, butyl ester; (n-Butyl n-butanoate)
• J-002246
• J-519960
• Q2212471

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.9419	94.19%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5982	59.82%
OATP2B1 inhibitior	-	0.8368	83.68%
OATP1B1 inhibitior	+	0.9089	90.89%
OATP1B3 inhibitior	+	0.9303	93.03%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9041	90.41%
P-glycoprotein inhibitior	-	0.9776	97.76%
P-glycoprotein substrate	-	0.9521	95.21%
CYP3A4 substrate	-	0.5886	58.86%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9569	95.69%
CYP2C9 inhibition	-	0.9113	91.13%
CYP2C19 inhibition	-	0.9168	91.68%
CYP2D6 inhibition	-	0.9376	93.76%
CYP1A2 inhibition	+	0.5212	52.12%
CYP2C8 inhibition	-	0.8875	88.75%
CYP inhibitory promiscuity	-	0.8555	85.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.6498	64.98%
Eye corrosion	+	0.9916	99.16%
Eye irritation	+	0.9953	99.53%
Skin irritation	-	0.6365	63.65%
Skin corrosion	-	0.9835	98.35%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6925	69.25%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	+	0.6737	67.37%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5604	56.04%
Acute Oral Toxicity (c)	III	0.8510	85.10%
Estrogen receptor binding	-	0.9544	95.44%
Androgen receptor binding	-	0.9050	90.50%
Thyroid receptor binding	-	0.8935	89.35%
Glucocorticoid receptor binding	-	0.9382	93.82%
Aromatase binding	-	0.9402	94.02%
PPAR gamma	-	0.9328	93.28%
Honey bee toxicity	-	0.9869	98.69%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9379	93.79%

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	94.74%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.47%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.53%	97.29%
CHEMBL2581	P07339	Cathepsin D	86.21%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	84.99%	90.17%
CHEMBL202	P00374	Dihydrofolate reductase	84.77%	89.92%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.08%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.25%	92.08%
CHEMBL1907	P15144	Aminopeptidase N	81.80%	93.31%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.71%	80.78%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.20%	85.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.98%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.76%	94.33%

Plants that contains it

• Annona reticulata
• Ficus carica
• Heracleum persicum
• Mandragora officinarum
• Mosla chinensis
• Musa × paradisiaca
• Myrtus communis
• Pelargonium quercifolium
• Prunus armeniaca
• Spondias mombin
• Thymus quinquecostatus
• Thymus vulgaris
• Zanthoxylum bungeanum
• Zanthoxylum schinifolium

Cross-Links

• PubChem: 7983
• NPASS: NPC160924
• LOTUS: LTS0236625
• wikiData: Q2212471