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Cas Database |
| Name |
Methyl isobutyrylacetate |
EINECS | 418-900-0 |
| CAS No. | 42558-54-3 | Density | 0.993 g/cm3 |
| PSA | 43.37000 | LogP | 0.77460 |
| Solubility | 43.6g/L at 20℃ | Melting Point |
-75 °C |
| Formula | C7H12O3 | Boiling Point | 185.8 °C at 760 mmHg |
| Molecular Weight | 144.17 | Flash Point | 68.9 °C |
| Transport Information | N/A | Appearance | colorless to yellowish liquid |
| Safety | 26-36 | Risk Codes | 36/38 |
| Molecular Structure |
|
Hazard Symbols | 36/38:; |
| Synonyms |
Methyl 4-methyl-3-oxovalerate;IBEM; |
Article Data | 26 |
Methyl isobutyrylacetate Synthetic route
- 563-80-4
3-methyl-butan-2-one
- 616-38-6
carbonic acid dimethyl ester
A
- 16466-21-0
2,5,6-trimethylhept-4-en-3-one
B
- 101459-87-4
2,5,6-trimethylhept-5-en-3-one
C
- 42558-54-3
Methyl 4-methyl-3-oxopentanoate
| Conditions | Yield |
|---|---|
| Stage #1: 3-methyl-butan-2-one With sodium hydride In 1,4-dioxane; mineral oil at 20℃; for 0.166667h; Stage #2: carbonic acid dimethyl ester In 1,4-dioxane; mineral oil at 50℃; for 3h; Reagent/catalyst; Solvent; Temperature; Time; | A n/a B n/a C 88% |
| Conditions | Yield |
|---|---|
| yttria-stabilized zirconia In 1,2-dichloro-ethane for 10h; Heating; | 85% |
| With Cu(II)-Mont K 10 clay In benzene at 80℃; for 3h; Condensation; | 62% |
- 563-80-4
3-methyl-butan-2-one
- 616-38-6
carbonic acid dimethyl ester
- 42558-54-3
Methyl 4-methyl-3-oxopentanoate
| Conditions | Yield |
|---|---|
| Stage #1: 3-methyl-butan-2-one With sodium hydride In tetrahydrofuran for 0.333333h; Stage #2: carbonic acid dimethyl ester In tetrahydrofuran at 30℃; Further stages.; | 85% |
| Stage #1: 3-methyl-butan-2-one; carbonic acid dimethyl ester With sodium hydride In toluene at 80℃; for 5h; Stage #2: With water; acetic acid In toluene | 62.72% |
| Stage #1: carbonic acid dimethyl ester With sodium hydride In toluene Reflux; Inert atmosphere; Stage #2: 3-methyl-butan-2-one In toluene Reflux; Inert atmosphere; |
- 67-56-1
methanol
- 2033-24-1
cycl-isopropylidene malonate
- 79-30-1
isobutyryl chloride
- 42558-54-3
Methyl 4-methyl-3-oxopentanoate
| Conditions | Yield |
|---|---|
| Stage #1: cycl-isopropylidene malonate; isobutyryl chloride With pyridine In dichloromethane at 20℃; for 2h; Stage #2: methanol In dichloromethane for 2h; Further stages.; | 75% |
- 50652-78-3
methyl 4-methyl-2-pentenoate
- 42558-54-3
Methyl 4-methyl-3-oxopentanoate
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; sodium tetrachloropalladate(II) In acetic acid; tert-butyl alcohol at 50℃; for 3h; | 64% |
| With methanol; water; oxygen; toluene-4-sulfonic acid; palladium dichloride In N,N-dimethyl acetamide at 80℃; under 4560.31 Torr; for 10h; Autoclave; regioselective reaction; | 68 %Chromat. |
- 563-80-4
3-methyl-butan-2-one
- 124-41-4
sodium methylate
- 105-58-8
Diethyl carbonate
A
- 42558-54-3
Methyl 4-methyl-3-oxopentanoate
B
- 7152-15-0
ethyl 4-methyl-3-oxo-pentanoate
- 186581-53-3, 908094-01-9
diazomethane
- 36577-33-0
(1R,3aS,8aS)-7-isopropyl-1,4-dimethyl-1,2,3,3a,6,8a-hexahydroazulene
- 42558-54-3
Methyl 4-methyl-3-oxopentanoate
| Conditions | Yield |
|---|---|
| (i) O3, AcOEt, (ii) aq. H2O2, KHCO3, (iii) /BRN= 102415/, Et2O; Multistep reaction; |
- 79322-87-5
ethyl 2-acetyl-4-methyl-3-oxopentanoate
- 124-41-4
sodium methylate
- 42558-54-3
Methyl 4-methyl-3-oxopentanoate
| Conditions | Yield |
|---|---|
| In methanol |
- 186581-53-3, 908094-01-9
diazomethane
- 5650-76-0
isobutyrylacetic acid
- 42558-54-3
Methyl 4-methyl-3-oxopentanoate
| Conditions | Yield |
|---|---|
| In diethyl ether Yield given; |
- 67-56-1
methanol
- 84794-38-7
5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
- 42558-54-3
Methyl 4-methyl-3-oxopentanoate
| Conditions | Yield |
|---|---|
| for 4h; Heating; Yield given; |
Methyl isobutyrylacetate Chemical Properties
Molecular structure of Methyl isobutyrylacetate (CAS NO.42558-54-3) is:
Product Name: Methyl isobutyrylacetate
CAS Registry Number: 42558-54-3
Molecular Formula: C7H12O3
Molecular Weight: 144.17
EINECS: 418-900-0
Melting Point: -75°C
Surface Tension: 29.4 dyne/cm
Density: 0.993 g/cm3
Flash Point: 68.9 °C
Enthalpy of Vaporization: 42.2 kJ/mol
Boiling Point: 185.8 °C at 760 mmHg
Vapour Pressure: 0.686 mmHg at 25°C
Refractive index: 1.4265
Methyl isobutyrylacetate Uses
Methyl isobutyrylacetate (CAS NO.42558-54-3) can be used for the synthesis if heterocycles (Furane, Pyrazolone, Chinilone) and building block for pharmaceuticals (reducer of cholesterol).
Methyl isobutyrylacetate Safety Profile
Safty information about Methyl isobutyrylacetate (CAS NO.42558-54-3) is:
Risk Statements: 36/38
R36/38:Irritating to eyes and skin.
Safety Statements: 26-36
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
Methyl isobutyrylacetate Specification
Methyl isobutyrylacetate , its cas register number is 42558-54-3. It also can be called Methyl 4-methyl-3-oxovalerate ; IBEM .It is a colorless to yellowish liquid.
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