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| CAS No.: | 105-50-0 |
|---|---|
| Name: | Diethyl 1,3-acetonedicarboxylate |
| Article Data: | 31 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H14O5 |
| Molecular Weight: | 202.207 |
| Synonyms: | Glutaricacid, 3-oxo-, diethyl ester (6CI,7CI,8CI);Glutaric acid, b-oxo-, diethyl ester (4CI);Pentanedioic acid, 3-oxo-, diethylester (9CI);3-Oxopentanedioic acid diethyl ester;Acetonedicarboxylic aciddiethyl ester;Diethyl2-oxopropane-1,3-dicarboxylate;Diethyl 3-ketoglutarate;Diethyl3-oxoglutarate;Diethyl 3-oxopentanedioate;Diethyl acetonedicarboxylate;Diethyl b-ketoglutarate;Diethyl b-oxoglutarate;NSC 9013;b-Ketoglutaric acid diethyl ester;Diethyl acetone-1,3-dicarboxylate; |
| EINECS: | 203-302-2 |
| Density: | 1.116 g/cm3 |
| Melting Point: | 125 °C |
| Boiling Point: | 250 °C at 760 mmHg |
| Flash Point: | 86.1 °C |
| Solubility: | 10 g/L (20 °C) in water |
| Appearance: | clear colorless to pale yellow liquid |
| Hazard Symbols: |
 F, Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 23-24/25-36-26 |
| Transport Information: | UN 2810 |
| PSA: | 69.67000 |
| LogP: | 0.46190 |
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| Conditions | Yield |
|---|---|
| Stage #1: citric acid With chlorosulfonic acid In dichloromethane at 10℃; for 5h; Stage #2: ethanol In dichloromethane at 0 - 40℃; for 2h; | 53% |
| (i) H2SO4, (ii) /BRN= 1718733/, HCl; Multistep reaction; |
| Conditions | Yield |
|---|---|
| With hydrogenchloride | |
| With sulfuric acid In chloroform; water at 35 - 40℃; for 1h; Yield given; | |
| With fuming sulphuric acid; citric acid |
- 542-05-2
acetonedicarboxylic acid
- 64-17-5
ethanol
A
- 6202-45-5
ethyl-2,4-di(ethoxycarbonyl)-3,5-dihydroxyphenylacetate
B
- 105-50-0
diethyl 1,3-acetonedicarboxylate
| Conditions | Yield |
|---|---|
| With hydrogenchloride |
| Conditions | Yield |
|---|---|
| With hydrogenchloride | |
| With hydrogenchloride; ethanol |
- 79353-42-7
diethyl α-acetylacetonedicarboxylate
- 105-50-0
diethyl 1,3-acetonedicarboxylate
| Conditions | Yield |
|---|---|
| Zersetzung bei der Destillation.; |
- 21269-49-8
2-oxo-propane-1,1,3-tricarboxylic acid triethyl ester
- 105-50-0
diethyl 1,3-acetonedicarboxylate
| Conditions | Yield |
|---|---|
| Destillation der Mononatrium-Verbindung unter vermindertem Druck; |
| Conditions | Yield |
|---|---|
| anschliessenden Erwaermen mit Aethanol; |
| Conditions | Yield |
|---|---|
| With chloroform at 0℃; Erwaermen des Reaktionsgemisches mit Aethanol.; |
| Conditions | Yield |
|---|---|
| With ethanol; sulfuric acid | |
| With sulfuric acid anschliessend Behandeln mit Alkohol.; |
- 64-17-5
ethanol
- 5780-52-9
1,1,5,5-tetrachloro-penta-1,4-dien-3-one
- 105-50-0
diethyl 1,3-acetonedicarboxylate
| Conditions | Yield |
|---|---|
| With sodium ethanolate |
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Specification
The Diethyl-3-oxo-pentanedionate is an organic compound with the formula C9H14O5. The IUPAC name of this chemical is diethyl 3-oxopentanedioate. With the CAS registry number 105-50-0, it is also named as 3-Oxopentanedioic acid diethyl ester. The product's categories are Pharmaceutical Intermediates; Straight Chain Compounds; API Intermediates; API. Besides, it is a clear colorless to pale yellow liquid, which should be stored in a cool and ventilated place at temperature of 2 - 8 °C.
Physical properties about Diethyl-3-oxo-pentanedionate are: (1)ACD/LogP: 2.08; (2)ACD/LogD (pH 5.5): 2.08; (3)ACD/LogD (pH 7.4): 2.08; (4)ACD/BCF (pH 5.5): 22.41; (5)ACD/BCF (pH 7.4): 22.29; (6)ACD/KOC (pH 5.5): 322.27; (7)ACD/KOC (pH 7.4): 320.53; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 8; (10)Polar Surface Area: 69.67 Å2; (11)Index of Refraction: 1.435; (12)Molar Refractivity: 47.32 cm3; (13)Molar Volume: 181.1 cm3; (14)Polarizability: 18.76×10-24cm3; (15)Surface Tension: 36.3 dyne/cm; (16)Density: 1.116 g/cm3; (17)Flash Point: 86.1 °C; (18)Enthalpy of Vaporization: 48.73 kJ/mol; (19)Boiling Point: 250 °C at 760 mmHg; (20)Vapour Pressure: 0.0222 mmHg at 25°C.
Uses of Diethyl-3-oxo-pentanedionate: it can be used to produce 5-methyl-[1,2,3]triazolo[1,5-a]quinoline-3,4-dicarboxylic acid diethyl ester at ambient temperature. It will need reagent Amberlite IRA-400 (OH) and solvent ethanol with reaction time of 72 hours. The yield is about 35%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) and avoid contact with skin.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CC(=O)CC(=O)OCC
(2)InChI: InChI=1/C9H14O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h3-6H2,1-2H3
(3)InChIKey: ZSANYRMTSBBUCA-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C9H14O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h3-6H2,1-2H3
(5)Std. InChIKey: ZSANYRMTSBBUCA-UHFFFAOYSA-N