Butyl methacrylate

Details

• Internal ID: 9d09cbda-757b-4aa2-9c5d-4c56c01ee9a0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters
• IUPAC Name: butyl 2-methylprop-2-enoate
• SMILES (Canonical): CCCCOC(=O)C(=C)C
• SMILES (Isomeric): CCCCOC(=O)C(=C)C
• InChI: InChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3
• InChI Key: SOGAXMICEFXMKE-UHFFFAOYSA-N
• Popularity: 2,135 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₂
• Molecular Weight: 142.20 g/mol
• Exact Mass: 142.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 97-88-1
• N-Butyl methacrylate
• Butylmethacrylate
• butyl 2-methylprop-2-enoate
• 2-Propenoic acid, 2-methyl-, butyl ester
• Butyl 2-methacrylate
• Butylmethacrylaat
• 2-Methyl-butylacrylat
• Butil metacrilato
• 2-Methyl-butylacrylaat
• 2-Methyl-butylacrylate
• Butyl 2-methyl-2-propenoate
• Methacrylic acid, butyl ester
• Methacrylate de butyle
• 2-Methylacrylic acid, butyl ester
• Methacrylsaeurebutylester
• Methacrylic Acid Butyl Ester
• NSC 20956
• Butylester kyseliny methakrylove
• R5QX287XXU
• DTXSID4024696
• NSC-20956
• Butyl 2-methylacrylate
• Butyl Methacrylate (stabilized with HQ)
• Butyl methacrylate monomer
• Butylmethacrylaat [Dutch]
• n-butylmethacrylate
• Butil metacrilato [Italian]
• CCRIS 4760
• HSDB 289
• 2-Methyl-butylacrylaat [Dutch]
• 2-Methyl-butylacrylat [German]
• Methacrylate de butyle [French]
• Methacrylsaeurebutylester [German]
• EINECS 202-615-1
• UN2227
• UNII-R5QX287XXU
• BRN 0773960
• Butylester kyseliny methakrylove [Czech]
• AI3-25420
• nBMA
• PBMA
• Butyl 2-methylacrylate #
• EC 202-615-1
• Methacrylic acid-butyl ester
• Butyl 2-methyl-2-propenate
• SCHEMBL14893
• UN 2227 (Salt/Mix)
• Methacrylic acid n-butyl ester
• Butyl ester of methacrylic acid
• DTXCID704696
• n-Butyl methacrylate, inhibited
• CHEMBL3183073
• WLN: 4OVY1 & U1
• AMY4150
• BUTYL METHACRYLATE [INCI]
• CHEBI:180322
• N-BUTYL METHACRYLATE [HSDB]
• NSC20956
• Tox21_200161
• MFCD00009444
• AKOS005720977
• 2-Methyl-2-propenoic acid butyl ester
• CAS-97-88-1
• NCGC00248544-01
• NCGC00257715-01
• Butyl Methacrylate, (stabilized with HQ)
• VS-02953
• FT-0689210
• M0081
• J-519966
• Q10329087
• n-Butyl methacrylate, inhibited [UN2227] [Flammable liquid]
• Butyl methacrylate, European Pharmacopoeia (EP) Reference Standard
• InChI=1/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H
• Butyl methacrylate, 99%, contains 10 ppm monomethyl ether hydroquinone as inhibitor

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.9215	92.15%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4958	49.58%
OATP2B1 inhibitior	-	0.8493	84.93%
OATP1B1 inhibitior	+	0.9482	94.82%
OATP1B3 inhibitior	+	0.9159	91.59%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9312	93.12%
P-glycoprotein inhibitior	-	0.9840	98.40%
P-glycoprotein substrate	-	0.9366	93.66%
CYP3A4 substrate	-	0.5879	58.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8489	84.89%
CYP3A4 inhibition	-	0.8737	87.37%
CYP2C9 inhibition	-	0.9318	93.18%
CYP2C19 inhibition	-	0.8469	84.69%
CYP2D6 inhibition	-	0.9182	91.82%
CYP1A2 inhibition	-	0.5865	58.65%
CYP2C8 inhibition	-	0.9047	90.47%
CYP inhibitory promiscuity	-	0.7042	70.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.5449	54.49%
Eye corrosion	+	0.8689	86.89%
Eye irritation	+	0.9854	98.54%
Skin irritation	+	0.7191	71.91%
Skin corrosion	-	0.9512	95.12%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6515	65.15%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.7257	72.57%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.7766	77.66%
Acute Oral Toxicity (c)	IV	0.6403	64.03%
Estrogen receptor binding	-	0.8573	85.73%
Androgen receptor binding	-	0.8776	87.76%
Thyroid receptor binding	-	0.8005	80.05%
Glucocorticoid receptor binding	-	0.8908	89.08%
Aromatase binding	-	0.8490	84.90%
PPAR gamma	-	0.8982	89.82%
Honey bee toxicity	-	0.9740	97.40%
Biodegradation	+	1.0000	100.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9564	95.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.43%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.99%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.96%	97.25%
CHEMBL255	P29275	Adenosine A2b receptor	87.25%	98.59%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.95%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.73%	97.29%
CHEMBL4040	P28482	MAP kinase ERK2	84.47%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.25%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.98%	94.33%

Plants that contains it

• Mosla chinensis

Cross-Links

• PubChem: 7354
• LOTUS: LTS0065373
• wikiData: Q10329087