CAS No.105-50-0,Diethyl 1,3-acetonedicarboxylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	105-50-0
Name:	Diethyl 1,3-acetonedicarboxylate
Article Data:	31

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

Synthetic route

: 64-17-5
ethanol

: 77-92-9
citric acid

: 105-50-0
diethyl 1,3-acetonedicarboxylate

Conditions

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;

: 542-05-2
acetonedicarboxylic acid

: 64-17-5
ethanol

: 105-50-0
diethyl 1,3-acetonedicarboxylate

Conditions

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

Conditions	Yield
With hydrogenchloride

...Expand

: 542-05-2
acetonedicarboxylic acid

: 105-50-0
diethyl 1,3-acetonedicarboxylate

Conditions

Conditions	Yield
With hydrogenchloride
With hydrogenchloride; ethanol

: 79353-42-7
diethyl α-acetylacetonedicarboxylate

: 105-50-0
diethyl 1,3-acetonedicarboxylate

Conditions

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

Conditions	Yield
Destillation der Mononatrium-Verbindung unter vermindertem Druck;

: 463-51-4
Ketene

: 67-66-3
chloroform

: 1663-67-8
malonoyl dichloride

: 105-50-0
diethyl 1,3-acetonedicarboxylate

Conditions

Conditions	Yield
anschliessenden Erwaermen mit Aethanol;

...Expand

: 463-51-4
Ketene

: 1663-67-8
malonoyl dichloride

: 105-50-0
diethyl 1,3-acetonedicarboxylate

Conditions

Conditions	Yield
With chloroform at 0℃; Erwaermen des Reaktionsgemisches mit Aethanol.;

: 77-92-9
citric acid

: 105-50-0
diethyl 1,3-acetonedicarboxylate

Conditions

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

Conditions	Yield
With sodium ethanolate

Raw Materials

141-52-6

95-92-1

1663-67-8

77-92-9

67-66-3

542-05-2

Downstream Products

77-92-9

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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%.

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