| Identification | More | [Name]
Methyl isobutyrylacetate | [CAS]
42558-54-3 | [Synonyms]
4-METHYL-3-OXO-PENTANOIC ACID METHYL ESTER
4-METHYL-3-OXOVALERIC ACID METHYL ESTER
BUTTPARK 30\10-63
IBEM
ISOBUTYLACETIC ACID METHYL ESTER
ISOBUTYRYLACETIC ACID METHYL ESTER
ISO-BUTYRYL METHYL ACETATE
METHYL 4-METHYL-3-OXOPENTANOATE
METHYL 4-METHYL-3-OXOVALERATE
METHYL ISOBUTYLOYLACETATE
METHYL ISOBUTYRYLACETATE
MIBA
Methyl Isobutyryacetate
M1 METHYL ISOBUTYL ACETATE
Methyl-(4-methyl-3-oxopentanoat)
IBEM, Methyl isobutyrylacetate
Pentanoic acid, 4-methyl-3-oxo-, methyl ester
3-Amino-5-(methylisobutylamino)-6-chloro-N-(aminoiminomethyl)pyrazine-2-carboxamide
3-Amino-5-(N-methyl-N-isobutylamino)-6-chloro-N-(aminoiminomethyl)-2-pyrazinecarboxamide
6-Chloro-3-amino-5-[methyl(2-methylpropyl)amino]-N-(diaminomethylene)-2-pyrazinecarboxamide | [EINECS(EC#)]
418-900-0 | [Molecular Formula]
C7H12O3 | [MDL Number]
MFCD00040499 | [Molecular Weight]
144.17 | [MOL File]
42558-54-3.mol |
| Chemical Properties | Back Directory | [Appearance]
colorless to yellowish liquid | [Melting point ]
-75°C | [Boiling point ]
55-57 °C15 hPa(lit.)
| [density ]
1.013 g/mL at 20 °C(lit.)
| [vapor pressure ]
1.46hPa at 25℃ | [refractive index ]
1.4265 | [Fp ]
79°C | [storage temp. ]
Store below +30°C. | [solubility ]
43.6g/l | [form ]
Oil | [pka]
10.59±0.46(Predicted) | [color ]
Colourless | [PH]
4.8 (10g/l, H2O, 20℃) | [explosive limit]
1.29%(V) | [Water Solubility ]
43.6g/L at 20℃ | [Usage]
Used for the synthesis if heterocycles (Furane, Pyrazolone, Chinilone) and building block for pharmaceuticals (reducer of cholesterol). Product Data Sheet | [BRN ]
1857823 | [InChI]
1S/C7H12O3/c1-5(2)6(8)4-7(9)10-3/h5H,4H2,1-3H3 | [InChIKey]
HNNFDXWDCFCVDM-UHFFFAOYSA-N | [SMILES]
O(C)C(=O)CC(=O)C(C)C | [LogP]
0.21 at 25℃ | [CAS DataBase Reference]
42558-54-3(CAS DataBase Reference) |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS07 | [Signal word ]
Warning | [Hazard statements ]
H227 | [Precautionary statements ]
P210e-P280a-P370+P378a-P501a-P210-P280-P370+P378-P403+P235-P501 | [Risk Statements ]
R36/38:Irritating to eyes and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing . | [WGK Germany ]
1
| [Autoignition Temperature]
280°C | [REACH Registrations]
Active | [HS Code ]
29183000 | [Storage Class]
10 - Combustible liquids |
| Raw materials And Preparation Products | Back Directory | [Raw materials]
2,2-diMethyl-5-(2-Methylpropanoyl)-1,3-dioxane-4,6-dione-->ethyl 3-oxo-2-acetyl-4-Methylpentanoate-->Azulene, 1,2,3,3a,6,8a-hexahydro-1,4-dimethyl-7-(1-methylethyl)-, (1R,3aS,8aS)--->Methyl 4-methyl-2-pentenoate-->4-Methyl-3-oxopentanoic acid-->Isobutyryl meldrum's acid-->Methyl diazoacetate-->Isobutyryl chloride-->Ethyl isobutyrylacetate-->3-Methyl-2-butanone | [Preparation Products]
2-[2-(4-Fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide-->1,3-Pentanediol, 4-methyl--->1-methoxy-4-methylpentan-3-ol-->5-Thiazolecarboxylic acid, 4-(1-methylethyl)-2-[4-(trifluoromethyl)phenyl]-, methyl ester-->2-Amino-4-hydroxy-6-isopropylpyrimidine-->Methyl 5-isopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazole-4-carboxylate |
| Hazard Information | Back Directory | [Chemical Properties]
colorless to yellowish liquid | [Uses]
Methyl isobutyrylacetate is used for the synthesis if heterocycles (Furane, Pyrazolone, Chinilone) and building block for pharmaceuticals (reducer of cholesterol). Product Data Sheet
| [Flammability and Explosibility]
Notclassified | [Synthesis]
The general procedure for the synthesis of methyl isobutyrylacetate from 3-methyl-2-butanone and dimethyl carbonate was as follows: first, sodium hydride (70.32 g, 2.1 eq., 50% dispersion in oil) was washed with toluene, and the washings were decanted. Next, anhydrous toluene (500 mL) and dimethyl carbonate (329.3 g, 2 eq.) were added to the reaction system and the stirred mixture was heated to 80 °C under nitrogen protection. Meanwhile, 3-methyl-2-butanone (120 g, 1 eq.) was dissolved in 240 mL of toluene and slowly added to the reaction system. After the reaction lasted for 5 hours, the cooled mixture was poured into a mixture containing glacial acetic acid (300 mL) and water (120 mL). The organic layer was separated and the aqueous layer was further extracted with ethyl acetate (300 mL). All organic extracts were combined and after evaporation of the solvent, the residue was distilled to afford methyl 4-methyl-3-oxopentanoate as a slurry (138 g, 62.72% yield). | [References]
[1] Journal of Heterocyclic Chemistry, 2007, vol. 44, # 4, p. 923 - 926
[2] Patent: WO2006/110918, 2006, A1. Location in patent: Page/Page column 51
[3] Organic and Biomolecular Chemistry, 2011, vol. 9, # 3, p. 739 - 743
[4] Chemistry - A European Journal, 2008, vol. 14, # 32, p. 9864 - 9867
[5] Advanced Synthesis and Catalysis, 2016, vol. 358, # 12, p. 1934 - 1941 |
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