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| CAS No.: | 105-45-3 |
|---|---|
| Name: | Methyl acetoacetate |
| Article Data: | 104 |
| Cas Database | |
| Molecular Structure: | |
|
|
|
| Formula: | C5H8O3 |
| Molecular Weight: | 116.117 |
| Synonyms: | Acetoaceticacid, methyl ester (6CI,8CI);3-Oxobutanoic acid methyl ester;3-Oxobutyricacid methyl ester;Acetoacetate methyl ester;Methyl 3-oxobutanoate;Methyl3-oxobutyrate;Methyl acetylacetate; |
| EINECS: | 203-299-8 |
| Density: | 1.039 g/cm3 |
| Melting Point: | -80 °C |
| Boiling Point: | 169.4 °C at 760 mmHg |
| Flash Point: | 61.6 °C |
| Solubility: | 460 g/L in water at 20 °C |
| Appearance: | Colorless transparent liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 43.37000 |
| LogP: | 0.13850 |
- 10545-58-11,3-Butadiene-1,1,4,4-d4(7CI,8CI,9CI)
- 10545-99-0Sulfur chloride (SCl2)
- 105462-24-6Phosphonic acid,P,P'-[1-hydroxy-2-(3-pyridinyl)ethylidene]bis-
- 105-46-4Acetic acid,1-methylpropyl ester
- 10546-65-3Benzenamine,2,6-dibromo-4-(1-methylethyl)-
- 105469-21-4Aceticacid, chloro-, 2-[[(methylamino)carbonyl]oxy]propyl ester (9CI)
- 10548-10-4Phosphorodithioic acid,S-[[(1,1-dimethylethyl)sulfinyl]methyl] O,O-diethyl ester
- 10548-46-6b-D-Glucopyranose,1,6-anhydro-2,3,4-tris-O-(phenylmethyl)-
- 105-48-6Acetic acid, 2-chloro-,1-methylethyl ester
- 105486-72-45-Bromo-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester
- 67-56-1
methanol
- 72324-39-1
5-acetyl-2,2-dimethyl-1,3-dioxane-4,6-dione
- 105-45-3
acetoacetic acid methyl ester
| Conditions | Yield |
|---|---|
| for 0.0666667h; microwave irradiation; | 98% |
| for 5h; Reflux; |
A
- 105-45-3
acetoacetic acid methyl ester
| Conditions | Yield |
|---|---|
| With triethylamine In tetrahydrofuran | A 49% B 96% |
| Conditions | Yield |
|---|---|
| With tributyl-amine; triphenylphosphine; bis(dibenzylideneacetone)-palladium(0) at 110℃; under 11250.9 Torr; for 1h; Product distribution; Further Variations:; Reagents; Temperatures; time; | 95% |
| With tributyl-amine; bis-triphenylphosphine-palladium(II) chloride at 110℃; under 7500.6 Torr; for 2h; | 80% |
| Conditions | Yield |
|---|---|
| Esterification; | 92% |
| In 5,5-dimethyl-1,3-cyclohexadiene Reflux; | 77% |
| at 110 - 120℃; | 72% |
| In 5,5-dimethyl-1,3-cyclohexadiene at 150℃; |
| Conditions | Yield |
|---|---|
| With di(n-butyl)tin oxide In methanol for 12h; Heating; | 90% |
| In xylene Heating; |
- 109514-04-7
-essigsaeure-methylester
A
- 79-20-9
acetic acid methyl ester
B
- 13253-76-4
acetic acid-(1-methoxy-vinyl ester)
C
- 2279-76-7
tripropyltin chloride
D
- 105-45-3
acetoacetic acid methyl ester
| Conditions | Yield |
|---|---|
| With acetyl chloride | A 18% B 46% C 88% D 9% |
- 67-56-1
methanol
- 77-92-9
citric acid
A
- 1830-54-2
3-oxopentanedioic acid dimethyl ester
B
- 100009-70-9
dimethyl 2-methoxypropene-1,3-dicarboxylate
C
- 20820-77-3
trimethyl aconitate
D
- 1587-20-8
trimethyl citrate
E
- 105-45-3
acetoacetic acid methyl ester
| Conditions | Yield |
|---|---|
| Stage #1: citric acid With chlorosulfonic acid In dichloromethane at 10 - 15℃; for 5 - 6h; Stage #2: methanol In dichloromethane at 3 - 35℃; for 2h; Conversion of starting material; | A 87.3% B n/a C n/a D n/a E n/a |
- 70-11-1
α-bromoacetophenone
- 2911-22-0
6-methyl-4-oxo-2-thioxo-3,4-dihydro-2H-1,3-oxazine
A
- 105-45-3
acetoacetic acid methyl ester
B
- 5399-30-4
2-oxo-2-phenylethylthiocyanate
| Conditions | Yield |
|---|---|
| With sodium methylate In methanol for 12h; Ambient temperature; | A 29% B 87% |
| Conditions | Yield |
|---|---|
| With oxygen; nickel dichloride In methanol; water at 100℃; under 7500.75 Torr; for 12h; Reagent/catalyst; Solvent; Temperature; Autoclave; | 85.3% |
| Conditions | Yield |
|---|---|
| With lithium hexamethyldisilazane In tetrahydrofuran; hexane at -45℃; 1.) 30 min, 2.) 90 min; | 84% |
- 113-24-6Sodium pyruvate
- 3685-84-5Meclofenoxate hydrochloride
- 615-50-92,5-Diaminotoluene sulfate
- 580-13-22-Bromonaphthalene
- 161797-99-55-Thiazolecarboxylicacid, 2-(4-hydroxyphenyl)-4-methyl-, ethyl ester
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- 104987-11-3Tacrolimus
- 141-53-7Sodium formate
- 8001-54-5Quaternary ammonium compounds, alkylbenzyldimethyl, chlorides
- 9003-39-8Povidone
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- 402957-28-2Telaprevir
- 68-19-9Cyanocobalamin
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Consensus Reports
Specification
The Butanoic acid, 3-oxo-,methyl ester, with CAS registry number of 105-45-3, is also known as 3-Oxobutanoic acid methyl ester. Its EINECS registry number is 203-299-8. In addition, the formula is C5H8O3 and the molecular weight is 116.12. What's more, its systematic name is Methyl 3-oxobutanoate. Its classification code is Skin / Eye Irritant. This chemical is a colorless transparent liquid and should be stored in a cool, ventilated place away from fire and heat. It is used as a mixed solvent of cellulose acetate. It is also used as an intermediate for pesticides, pharmaceuticals and organic synthesis.
Physical properties about Butanoic acid, 3-oxo-,methyl ester are: (1)ACD/LogP: 0.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.18; (4)ACD/LogD (pH 7.4): 0.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 30.03; (8)ACD/KOC (pH 7.4): 30.01; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.399; (14)Molar Refractivity: 27.01 cm3; (15)Molar Volume: 111.6 cm3; (16)Polarizability: 10.71×10-24cm3; (17)Surface Tension: 29.7 dyne/cm; (18)Density: 1.039 g/cm3; (19)Flash Point: 61.6 °C; (20)Enthalpy of Vaporization: 40.58 kJ/mol; (21)Boiling Point: 169.4 °C at 760 mmHg; (22)Vapour Pressure: 1.54 mmHg at 25°C.
Preparation of Methyl acetylacetate: it is prepared by reaction of diketene with methanol. The reaction mixture is esterificated with catalyst of concentrated sulfuric acid. Then product is obtained by crude distillation and distillation. Besides, diketene is derived from cleavage of acetic acid.
C4H4O2 + CH3OH → C5H8O3
Uses of Butanoic acid, 3-oxo-,methyl ester: it can be used to produce 2-acetyl-5-(3-methoxy-phenyl)-pentanoic acid methyl ester by heating. It will need reagent K2CO3 and solvent acetone. The yield is about 67%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)CC(=O)OC
(2)InChI: InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
(3)InChIKey: WRQNANDWMGAFTP-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 3228mg/kg (3228mg/kg) | Journal of Industrial Hygiene and Toxicology. Vol. 30, Pg. 63, 1948. |