Methyl isobutyrate

Details

• Internal ID: 5deee943-6ae6-4063-88c4-632b94040d49
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Methyl esters
• IUPAC Name: methyl 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC
• SMILES (Isomeric): CC(C)C(=O)OC
• InChI: InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3
• InChI Key: BHIWKHZACMWKOJ-UHFFFAOYSA-N
• Popularity: 234 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₀O₂
• Molecular Weight: 102.13 g/mol
• Exact Mass: 102.068079557 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.20

Synonyms

• 547-63-7
• Methyl 2-methylpropanoate
• Propanoic acid, 2-methyl-, methyl ester
• Methyl 2-methylpropionate
• Methyl isobutanoate
• Isobutyric acid, methyl ester
• 106989-11-1
• methylisobutyrate
• FEMA No. 2694
• ISOBUTYRIC ACID METHYL ESTER
• Methylester kyseliny isomaselne
• NSC 126780
• 26161-42-2
• 2-methylpropanoic acid methyl ester
• EM286QL922
• NSC-126780
• MFCD00166383
• Methyl isobutyrate (natural)
• EINECS 208-929-5
• Methylester kyseliny isomaselne [Czech]
• BRN 1740720
• UNII-EM286QL922
• MFCD00008914
• Methyl methylpropanoate
• methyl 2-methylproponate
• Methyl isobutyrate, 99%
• Isobutyric acid-methyl ester
• SCHEMBL66536
• (CH3)2CHC(O)OCH3
• Methyl isobutyrate, 99%, FG
• WLN: 1Y1&VO1
• METHYL ISOBUTYRATE [MI]
• DTXSID5060275
• METHYL ISOBUTYRATE [FCC]
• CHEBI:73689
• FEMA 2694
• METHYL ISOBUTYRATE [FHFI]
• Methyl isobutyrate, natural, 98%
• BBA16142
• CS-D1465
• MFCD00131929
• NSC126780
• 2-Methyl-propanoic acid, methyl ester
• AKOS005259719
• AT32202
• BP-30192
• BS-22318
• FT-0628333
• I0106
• M0088
• EN300-49191
• A830359
• Q146123
• J-522610
• Q27143856
• InChI=1/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	92.55%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.80%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.34%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.26%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.17%	94.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.52%	94.00%
CHEMBL2581	P07339	Cathepsin D	80.02%	98.95%

Plants that contains it

• Ananas comosus
• Vaccinium angustifolium
• Vitis vinifera

Cross-Links

• PubChem: 11039
• LOTUS: LTS0079638
• wikiData: Q27143856