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CAS No.: | 1830-54-2 |
---|---|
Name: | Dimethyl 1,3-acetonedicarboxylate |
Article Data: | 19 |
Molecular Structure: | |
Formula: | C7H10O5 |
Molecular Weight: | 174.153 |
Synonyms: | Dimethyl 3-oxoglutarate; Dimethyl 3-oxopentanedioate |
EINECS: | 217-385-8 |
Density: | 1.175 g/cm3 |
Melting Point: | 16-17 °C |
Boiling Point: | 262.1 °C at 760 mmHg |
Flash Point: | 86.8 °C |
Solubility: | 120 g/L (20 °C) in water |
Appearance: | Colorless or pale yellow liquid |
Hazard Symbols: | Xi |
Risk Codes: | 43 |
Safety: | 36/37 |
PSA: | 69.67000 |
LogP: | -0.31830 |
Malonic acid monomethyl ester
3-oxopentanedioic acid dimethyl ester
Conditions | Yield |
---|---|
With hydrogenchloride; 1,1'-carbonyldiimidazole In tetrahydrofuran; ethyl acetate | 94.3% |
With 1,1'-carbonyldiimidazole In N,N-dimethyl-formamide Yield given; |
methanol
citric acid
A
3-oxopentanedioic acid dimethyl ester
B
dimethyl 2-methoxypropene-1,3-dicarboxylate
C
trimethyl aconitate
D
trimethyl citrate
E
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 |
Conditions | Yield |
---|---|
With hydrogenchloride; sulfuric acid; sodium chloride at 36℃; for 3.5h; | 70.3% |
With hydrogenchloride | |
With sulfuric acid | |
With fuming sulphuric acid; citric acid |
Conditions | Yield |
---|---|
With sulfuric acid; sulfur trioxide Behandeln des Reaktionsgemisches mit Methanol.; |
acetoacetic acid methyl ester
carbonic acid dimethyl ester
3-oxopentanedioic acid dimethyl ester
Conditions | Yield |
---|---|
With lithium diisopropyl amide In tetrahydrofuran; hexane at -45℃; 1.) 30 min, 2.) 90 min; |
Conditions | Yield |
---|---|
With sulfuric acid 1.) 20-25 deg C, 3 h; 45 deg C, 6 h, 2.) 35-40 deg C, 1 h; Yield given. Multistep reaction; |
3-oxopentanedioic acid dimethyl ester
Conditions | Yield |
---|---|
With chromium(VI) oxide; sulfuric acid; toluene at 65℃; |
3-oxopentanedioic acid dimethyl ester
Conditions | Yield |
---|---|
With sulfur In methanol for 2h; Heating / reflux; Industry scale; |
3-oxopentanedioic acid dimethyl ester
methyl iodide
dimethyl 1,3-dimethyl-1,3-acetonedicarboxylate
Conditions | Yield |
---|---|
With potassium carbonate In tetrahydrofuran at 45 - 60℃; for 1h; | 100% |
With potassium carbonate In tetrahydrofuran at 27℃; for 16h; Cooling with ice; | 86% |
With methanol; sodium |
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Molecular Structure of Dimethyl acetone-1,3-dicarboxylate (CAS NO.1830-54-2):
IUPAC Name: dimethyl 3-oxopentanedioate
Empirical Formula: C7H10O5
Molecular Weight: 174.1513
H bond acceptors: 5
H bond donors: 0
Freely Rotating Bonds: 6
Polar Surface Area: 69.67Å2
Index of Refraction: 1.427
Molar Refractivity: 38.05 cm3
Molar Volume: 148.1 cm3
Surface Tension: 36.8 dyne/cm
Density: 1.175 g/cm3
Flash Point: 86.8 °C
Enthalpy of Vaporization: 49.98 kJ/mol
Boiling Point: 262.1 °C at 760 mmHg
Vapour Pressure: 0.0111 mmHg at 25°C
Melting point: 16-17°C
Storage temp: 2-8°C
Water Solubility: 120 g/L (20 ºC)
BRN: 1366042
InChI
InChI=1/C7H10O5/c1-11-6(9)3-5(8)4-7(10)12-2/h3-4H2,1-2H3
Smiles
O=C(OC)CC(=O)CC(=O)OC
EINECS: 217-385-8
Product Categories: Pharmaceutical Intermediates; straight chain compounds; Aromatic Esters; API
Hazard Codes: Xi
Risk Statements: 43
R43:May cause sensitization by skin contact.
Safety Statements: 36/37
S36/37:Wear suitable protective clothing and gloves.
WGK Germany: 1
Hazard Note: Irritant
Dimethyl acetone-1,3-dicarboxylate , with CAS number of 1830-54-2, can be called Acetone dicarboxylic acid, dimethyl ester ; Dimethyl 3-oxoglutarate ; Dimethyl 3-oxopentanedioate ; Dimethyl acetonedicarboxylate ; Dimethyl beta-oxoglutarate ; Glutaric acid, 3-oxo-, dimethyl ester . It is a colorless to yellowish, Dimethyl acetone-1,3-dicarboxylate (CAS NO.1830-54-2) is used as intermediate for the syntheses of organic chemicals.