Methyl isobutyrylacetate supplier

Name
Methyl isobutyrylacetate
EINECS 418-900-0
CAS No. 42558-54-3
Article Data26
CAS DataBase
Density 0.993 g/cm³
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
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;
PSA 43.37000
LogP 0.77460

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

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%

...Expand

: 6832-16-2
methyl diazoacetate

: 78-84-2
isobutyraldehyde

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

Conditions

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

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

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%

...Expand

: 50652-78-3
methyl 4-methyl-2-pentenoate

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

Conditions

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

...Expand

: 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

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

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

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

Conditions	Yield
for 4h; Heating; Yield given;

: 67-56-1
methanol

: 74965-86-9
2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxane-4,6-dione

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

Conditions

Conditions	Yield
for 4h; Heating;

: 563-80-4
3-methyl-butan-2-one

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: dimethylformamide / 6 h / 110 °C 2: diethyl ether View Scheme
Multi-step reaction with 2 steps 1: dimethylformamide / 3 h / 110 °C 2: diethyl ether View Scheme

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

methyl (S)-3-hydroxy-4-methylvalerate: methyl (S)-3-hydroxy-4-methylvalerate

Conditions

Conditions	Yield
With cat; hydrogen In methanol; dichloromethane at 25℃; under 77572.2 Torr; for 48h;	100%
With hydrogen In methanol at 50℃; under 31029.7 Torr; for 24h; optical yield given as %ee; enantioselective reaction;	99%
With C50H46Cl2N2O2P2Ru; hydrogen In methanol at 50℃; under 30003 Torr; for 24h; Catalytic behavior; Reagent/catalyst; Autoclave; enantioselective reaction;	97.8%

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 459-57-4
4-fluorobenzaldehyde

: 2-[(4-fluorophenyl)methylene]-4-methyl-3-oxopentanoic acid methyl ester

Conditions

Conditions	Yield
With piperidine; acetic acid In hexane at 20℃; for 12 - 16h; Heating / reflux;	100%

: 358-23-6
trifluoromethylsulfonic anhydride

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: C8H11F3O5S

Conditions

Conditions	Yield
With lithium hydroxide In water at 0℃; for 0.3h;	100%

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 619-45-4
4-methoxycarbonyl aniline

: 936847-59-5
methyl 4-(4-methyl-3-oxopentanamido)benzoate

Conditions

Conditions	Yield
With ethylenediamine In toluene for 20 - 25h; Heating / reflux;	99.45%
In toluene for 24h; Reflux; Dean-Stark;	85%

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 76835-65-9
(R)-3-Hydroxy-3-methylpentansaeure-methylester

Conditions

Conditions	Yield
With hydrogen; (S)-BinapRuBr2 In methanol at 60℃; under 760.051 Torr; for 18h; Noyori reduction;	99%
With RuBr2{(S)-2,2'-bis(diphenylphosphino)-1,1'-dinaphthyl}; hydrogen In methanol at 60℃; under 760.051 Torr;	94%
With hydrogen In methanol at 80℃; under 15001.5 Torr; for 10h; enantioselective reaction;	91.9%

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 2158-14-7
4-acetamidobenzenesulfonyl azide

: 402568-04-1
methyl 2-diazo-4-methyl-3-oxopentanoate

Conditions

Conditions	Yield
With triethylamine In acetonitrile at 20℃; for 16h;	99%

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 459-57-4
4-fluorobenzaldehyde

: 57-13-6
urea

: methyl 4-(4-fluorophenyl)-6-isopropyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Conditions

Conditions	Yield
With sulfuric acid In methanol at 65℃; for 48h; Reagent/catalyst;	98%
With sulfuric acid; copper(l) chloride In methanol at 78℃; for 9h;	94.5%
With sulfuric acid; copper(l) chloride In methanol at 80℃; for 24h; Biginelli Pyrimidone Synthesis; Inert atmosphere;	86%

...Expand

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 29068-23-3
3-isopropylisoxazol-5(4H)-one

Conditions

Conditions	Yield
Stage #1: Methyl 4-methyl-3-oxopentanoate With hydroxylamine hydrochloride; sodium acetate In ethanol Reflux; Stage #2: With hydrogenchloride In ethanol; water Reflux;	98%
With hydroxylamine hydrochloride; sodium acetate In ethanol at 78℃;	78%

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 463-52-5
formamidine

: 6-(difluoromethyl)pyrimidin-4-ol

Conditions

Conditions	Yield
With sodium methylate In methanol at 20℃; for 18h;	98%

: 5153-67-3
nitrostyrene

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: methyl 4-methyl-2-(2-nitro-1-phenylethyl)-3-oxopentanoate

Conditions

Conditions	Yield
[(S,S)-N-(pentamethylbenzenesulfonyl)-1,2-diphenylethylenediamine] (hexamethylbenzene)ruthenium at -20℃; for 48h; Michael Condensation;	97%

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 4637-24-5
N,N-dimethyl-formamide dimethyl acetal

: methyl-2-[(dimethylamino)methylidene]-4-methyl-3-oxopentanoate

Conditions

Conditions	Yield
at 80℃; for 1h;	97%

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 3599-89-1
propionamidine hydrochloride

: 34127-00-9
2‐ethyl‐6‐isopropylpyrimidin‐4(3H)‐one

Conditions

Conditions	Yield
With sodium methylate In methanol at 20℃; Inert atmosphere;	97%

: 111-66-0
oct-1-ene

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: methyl 2-isobutyryl-3-methylnonanoate

Conditions

Conditions	Yield
With [Ir(cod)2]SbF6; 2,2'-bis(diphenylphosphino)biphenyl for 24h; Catalytic behavior; Reagent/catalyst; Reflux; diastereoselective reaction;	97%

: 757251-39-1
4-(4-amino-3-fluorophenoxy)pyridine-2-carboxylic acid methyl amide

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 320-51-4
4-chloro-3-trifluoromethyl-aniline

: 755037-03-7
regorafenib

Conditions

Conditions	Yield
With dmap In N,N-dimethyl-formamide at 140℃; for 4h; Temperature; Green chemistry;	96.8%

...Expand

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 62-53-3
aniline

: 124401-38-3
4-methyl-3-oxo-N-phenylpentanamide

Conditions

Conditions	Yield
With dmap at 100℃; for 16h;	96.4%
With triethylamine at 80 - 125℃;	92.7%
With sodium hydroxide In neat (no solvent) at 135℃; for 12h;	92%

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 17356-08-0
thiourea

: 1504-75-2
3-(4-methylphenyl)acrylaldehyde

: (S)-methyl 6-isopropyl-4-(4-methylstyryl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Conditions

Conditions	Yield
Stage #1: thiourea; 4-methyl cinnamaldehyde With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)thiourea; (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3 -carboxylic acid In dichloromethane at 20℃; for 3h; Biginelli Pyrimidone Synthesis; Stage #2: Methyl 4-methyl-3-oxopentanoate In dichloromethane at 50℃; for 15h; Biginelli Pyrimidone Synthesis; enantioselective reaction;	96%

Yield

Stage #1: thiourea; 4-methyl cinnamaldehyde With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)thiourea; (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3 -carboxylic acid In dichloromethane at 20℃; for 3h; Biginelli Pyrimidone Synthesis;
Stage #2: Methyl 4-methyl-3-oxopentanoate In dichloromethane at 50℃; for 15h; Biginelli Pyrimidone Synthesis; enantioselective reaction;

96%

...Expand

: 1963-36-6
4-methoxycinnamaldehyde

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 17356-08-0
thiourea

: (S)-methyl 6-isopropyl-4-(4-methoxystyryl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Conditions

Conditions	Yield
Stage #1: 4-methoxycinnamaldehyde; thiourea With quinidine thiourea A; (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3 -carboxylic acid In dichloromethane at 20℃; for 3h; Biginelli Pyrimidone Synthesis; Sealed tube; Stage #2: Methyl 4-methyl-3-oxopentanoate In dichloromethane at 50℃; for 15h; Biginelli Pyrimidone Synthesis; Sealed tube; enantioselective reaction;	96%
Stage #1: 4-methoxycinnamaldehyde; thiourea With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)thiourea; (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3 -carboxylic acid In dichloromethane at 20℃; for 3h; Biginelli Pyrimidone Synthesis; Stage #2: Methyl 4-methyl-3-oxopentanoate In dichloromethane at 50℃; for 15h; Biginelli Pyrimidone Synthesis; enantioselective reaction;	96%

Yield

Stage #1: 4-methoxycinnamaldehyde; thiourea With quinidine thiourea A; (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3 -carboxylic acid In dichloromethane at 20℃; for 3h; Biginelli Pyrimidone Synthesis; Sealed tube;
Stage #2: Methyl 4-methyl-3-oxopentanoate In dichloromethane at 50℃; for 15h; Biginelli Pyrimidone Synthesis; Sealed tube; enantioselective reaction;

96%

Stage #1: 4-methoxycinnamaldehyde; thiourea With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)thiourea; (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3 -carboxylic acid In dichloromethane at 20℃; for 3h; Biginelli Pyrimidone Synthesis;
Stage #2: Methyl 4-methyl-3-oxopentanoate In dichloromethane at 50℃; for 15h; Biginelli Pyrimidone Synthesis; enantioselective reaction;

96%

...Expand

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 459-57-4
4-fluorobenzaldehyde

: 122549-26-2
methyl 2-(4-fluorophenyl)methylidene-3-oxo-4-methylpentanoate

Conditions

Conditions	Yield
With piperidine; acetic acid In isopropyl alcohol at 20℃; for 22h; Inert atmosphere;	95.4%
With piperidine; acetic acid In isopropyl alcohol at 25 - 35℃; for 20h; Knoevenagel Condensation;	86.11%
With piperidine; acetic acid In isopropyl alcohol at 30℃; for 0.5h; Temperature;	80%

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 100-46-9
benzylamine

: 1225057-22-6
methyl 5-isopropyl-2-phenyloxazole-4-carboxylate

Conditions

Conditions	Yield
With tert.-butylhydroperoxide; iodine In N,N-dimethyl-formamide at 80℃; for 6h;	95%
With tert.-butylhydroperoxide; iodine; copper(II) acetate monohydrate In N,N-dimethyl-formamide at 20℃;	91%
With tert-butyl hydroxyperoxide; tetra-(n-butyl)ammonium iodide In water; ethyl acetate at 40℃; for 8h;	69%

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 555-16-8
4-nitrobenzaldehdye

: 17356-08-0
thiourea

: (S)-4-(4-nitrophenyl)-6-isopropyl-5-methoxycarbonyl-1,2,3,4-tetrahydropyrimidine-2(1H)-thione

Conditions

Conditions	Yield
Stage #1: 4-nitrobenzaldehdye; thiourea With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methyl)thiourea; (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3 -carboxylic acid In toluene at 20℃; for 3h; Biginelli Pyrimidone Synthesis; Stage #2: Methyl 4-methyl-3-oxopentanoate In toluene at 50℃; for 15h; Biginelli Pyrimidone Synthesis; enantioselective reaction;	95%

Yield

Stage #1: 4-nitrobenzaldehdye; thiourea With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methyl)thiourea; (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3 -carboxylic acid In toluene at 20℃; for 3h; Biginelli Pyrimidone Synthesis;
Stage #2: Methyl 4-methyl-3-oxopentanoate In toluene at 50℃; for 15h; Biginelli Pyrimidone Synthesis; enantioselective reaction;

95%

...Expand

: 4743-17-3
5-Chloroisatoic anhydride

: 37595-74-7
N,N-phenylbistrifluoromethane-sulfonimide

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: C15H13ClF3NO5S

Conditions

Conditions	Yield
Stage #1: 5-Chloroisatoic anhydride; Methyl 4-methyl-3-oxopentanoate With sodium hydride In N,N-dimethyl acetamide at 0 - 120℃; for 1h; Stage #2: N,N-phenylbistrifluoromethane-sulfonimide With sodium hydride In N,N-dimethyl-formamide at 20℃; for 2h;	95%

...Expand

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 719-59-5
2-Amino-5-chlorobenzophenone

: C20H18ClNO2

Conditions

Conditions	Yield
With ZnCl2 supported on Fe3O4 (at) SiO2 nanocatalyst In neat (no solvent) at 60℃; for 4h;	95%

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 3800-06-4
2-amino-4'-fluorobenzophenone

: 130954-89-1
methyl 4-(4-fluorophenyl)-2-(1-methylethyl)-3-quinolinecarboxylate

Conditions

Conditions	Yield
With toluene-4-sulfonic acid for 0.00833333h; Friedlaender condensation; microwave irradiation;	94%
With toluene-4-sulfonic acid In toluene for 5h; Heating;	28%

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 771477-49-7
(E)-3-benbenzylidene-5-phenylpent-4-yn-2-one

: 1175095-87-0
C25H26O4

Conditions

Conditions	Yield
With [Pd(dppp)(H2O)2](2+)*2(OTf)(1-) In 1,2-dichloro-ethane at 20℃; for 10h; tandem Michael addition-cyclization; optical yield given as %de; diastereoselective reaction;	94%

: 455-19-6
4-Trifluoromethylbenzaldehyde

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 17356-08-0
thiourea

: (S)-4-(4-trifluoromethylphenyl)-6-isopropyl-5-methoxycarbonyl-1,2,3,4-tetrahydropyrimidine-2(1H)-thione

Conditions

Conditions	Yield
Stage #1: 4-Trifluoromethylbenzaldehyde; thiourea With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methyl)thiourea; (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3 -carboxylic acid In toluene at 20℃; for 3h; Biginelli Pyrimidone Synthesis; Stage #2: Methyl 4-methyl-3-oxopentanoate In toluene at 50℃; for 15h; Biginelli Pyrimidone Synthesis; enantioselective reaction;	94%

Yield

Stage #1: 4-Trifluoromethylbenzaldehyde; thiourea With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methyl)thiourea; (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3 -carboxylic acid In toluene at 20℃; for 3h; Biginelli Pyrimidone Synthesis;
Stage #2: Methyl 4-methyl-3-oxopentanoate In toluene at 50℃; for 15h; Biginelli Pyrimidone Synthesis; enantioselective reaction;

94%

...Expand

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 459-57-4
4-fluorobenzaldehyde

: 109-77-3
malononitrile

: 954153-13-0
C17H17FN2O3

Conditions

Conditions	Yield
With piperidine In ethanol at 20 - 76℃; for 1h;	93%

...Expand

: 4-acetyl-2-iodotrifluoroacetanilide

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 5-acetyl-2-trifluoromethyl-1H-indole-3-carboxylic acid methyl ester

Conditions

Conditions	Yield
With copper(l) iodide; caesium carbonate; L-proline In dimethyl sulfoxide at 60℃; for 12h;	93%

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 10349-38-9
p-methoxyphenylisocyanide

: C15H19NO4

Conditions

Conditions	Yield
With silver carbonate In 1,4-dioxane at 80℃;	93%

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 104-88-1
4-chlorobenzaldehyde

: 17356-08-0
thiourea

: (S)-4-(4-chlorophenyl)-6-isopropyl-5-methoxycarbonyl-1,2,3,4-tetrahydropyrimidine-2(1H)-thione

Conditions

Conditions	Yield
Stage #1: 4-chlorobenzaldehyde; thiourea With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methyl)thiourea; (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3 -carboxylic acid In toluene at 20℃; for 3h; Biginelli Pyrimidone Synthesis; Stage #2: Methyl 4-methyl-3-oxopentanoate In toluene at 50℃; for 15h; Biginelli Pyrimidone Synthesis; enantioselective reaction;	93%

Yield

Stage #1: 4-chlorobenzaldehyde; thiourea With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methyl)thiourea; (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3 -carboxylic acid In toluene at 20℃; for 3h; Biginelli Pyrimidone Synthesis;
Stage #2: Methyl 4-methyl-3-oxopentanoate In toluene at 50℃; for 15h; Biginelli Pyrimidone Synthesis; enantioselective reaction;

93%

...Expand

: 42558-54-3
Methyl 4-methyl-3-oxopentanoate

: 123-08-0
4-hydroxy-benzaldehyde

: 17356-08-0
thiourea

: (S)-4-(4-hydroxyphenyl)-6-isopropyl-5-methoxycarbonyl-1,2,3,4-tetrahydropyrimidine-2(1H)-thione

Conditions

Conditions	Yield
Stage #1: 4-hydroxy-benzaldehyde; thiourea With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methyl)thiourea; (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3 -carboxylic acid In toluene at 20℃; for 3h; Biginelli Pyrimidone Synthesis; Stage #2: Methyl 4-methyl-3-oxopentanoate In toluene at 50℃; for 15h; Biginelli Pyrimidone Synthesis; enantioselective reaction;	93%

Yield

Stage #1: 4-hydroxy-benzaldehyde; thiourea With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methyl)thiourea; (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3 -carboxylic acid In toluene at 20℃; for 3h; Biginelli Pyrimidone Synthesis;
Stage #2: Methyl 4-methyl-3-oxopentanoate In toluene at 50℃; for 15h; Biginelli Pyrimidone Synthesis; enantioselective reaction;

93%

...Expand

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.

Product Name

Methyl isobutyrylacetate

Synthetic route

Methyl isobutyrylacetate Chemical Properties

Methyl isobutyrylacetate Uses

Methyl isobutyrylacetate Safety Profile

Methyl isobutyrylacetate Specification

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