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| CAS No.: | 1071-46-1 |
|---|---|
| Name: | Ethyl hydrogen malonate |
| Article Data: | 87 |
| Molecular Structure: | |
|
|
|
| Formula: | C5H8O4 |
| Molecular Weight: | 132.116 |
| Synonyms: | Malonicacid, ethyl ester (6CI,7CI);Malonic acid, monoethyl ester (8CI);Propanedioicacid, monoethyl ester (9CI);(Ethoxycarbonyl)acetic acid;3-Ethoxy-3-oxopropanoic acid;Propanedioic acid,1-ethyl ester;Monoethyl hydrogen malonate;Monoethyl malonate; |
| EINECS: | 213-992-7 |
| Density: | 1.21 g/cm3 |
| Melting Point: | -13°C(lit.) |
| Boiling Point: | 237.2 °C at 760 mmHg |
| Flash Point: | 100.8 °C |
| Solubility: | Miscible with water, chloroform and other solvents. |
| Appearance: | COA |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 63.60000 |
| LogP: | 0.02420 |
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| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 5℃; for 1h; | 100% |
| With hydrogenchloride In water at 0℃; for 0.666667h; | 99% |
| With hydrogenchloride In water Inert atmosphere; Cooling with ice; | 91% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In ethanol; water at 25℃; for 1h; | 94% |
| With potassium hydroxide In tetrahydrofuran at 0℃; for 1h; | 90% |
| Stage #1: diethyl malonate With potassium hydroxide; water In tetrahydrofuran at 0℃; for 1h; Stage #2: With hydrogenchloride; water In tetrahydrofuran at 0℃; Product distribution / selectivity; | 90% |
| Conditions | Yield |
|---|---|
| With potassium phosphate buffer; nitrilase from Alcaligenes faecalis ATCC8750 at 30℃; for 7h; pH=7.3; | 94% |
| With benzene-1,2-dicarboxylic acid at 250℃; under 7600 Torr; for 0.25h; microwave irradiation; | 53% |
| With benzene-1,2-dicarboxylic acid at 240℃; under 3040 Torr; for 1h; | 10% |
| With copper(II) sulfate at 240℃; for 1h; | 9% |
| Conditions | Yield |
|---|---|
| With boric acid Heating; | 80% |
| With sulfuric acid | |
| With sulfuric acid In acetone for 168h; | |
| With boric acid for 18h; Reflux; | |
| at 80℃; |
| Conditions | Yield |
|---|---|
| Stage #1: diethyl malonate With water; potassium hydroxide In tetrahydrofuran at 0℃; for 0.5h; Stage #2: In tetrahydrofuran; water Acidic conditions; | A 8.3% B 76.9% |
| Stage #1: diethyl malonate With water; potassium hydroxide at 0℃; for 6h; Stage #2: Acidic aq. solution; | A 36.6% B 35.6% |
| Conditions | Yield |
|---|---|
| With iron(III) perchlorate for 2h; Ambient temperature; | 76% |
- 7597-56-0
ethyl malonamate
A
- 60-35-5
acetamide
B
- 141-82-2
malonic acid
C
- 1071-46-1
hydrogen ethyl malonate
D
- 64-19-7
acetic acid
| Conditions | Yield |
|---|---|
| With phthalic anhydride at 240 - 250℃; under 3040 Torr; for 1h; Hydrolysis; | A n/a B n/a C 53% D n/a |
| Conditions | Yield |
|---|---|
| With dmap; bis-triphenylphosphine-palladium(II) chloride; pyrrole; triethylamine In water; toluene UV-irradiation; Autoclave; | 52% |
A
- 28856-92-0
(Ethoxycarbonyl)methyl 2-pyridyl sulfide
B
- 2127-03-9
2,2'-dipyridyldisulphide
C
- 1071-46-1
hydrogen ethyl malonate
| Conditions | Yield |
|---|---|
| In benzene photolysis; Irradiation; | A 48% B 3% C 17% |
| Conditions | Yield |
|---|---|
| With tetraethylammonium chloride; silver; magnesium In acetonitrile at 0℃; under 760.051 Torr; Electrolysis; | 38% |
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Chemistry
Molecule structure of Ethyl hydrogen malonate (CAS NO.1071-46-1):
IUPAC Name: 3-Ethoxy-3-oxopropanoic acid
Molecular Weight: 132.11462 g/mol
Molecular Formula: C5H8O4
Density: 1.21 g/cm3
Boiling Point: 237.2 °C at 760 mmHg
Flash Point: 100.8 °C
Index of Refraction: 1.436
Molar Refractivity: 28.55 cm3
Molar Volume: 109.1 cm3
Surface Tension: 41.8 dyne/cm
Enthalpy of Vaporization: 52.21 kJ/mol
Vapour Pressure: 0.0155 mmHg at 25 °C
XLogP3: 0.3
H-Bond Donor: 1
H-Bond Acceptor: 4
Rotatable Bond Count: 4
Exact Mass: 132.042259
MonoIsotopic Mass: 132.042259
Topological Polar Surface Area: 63.6
Heavy Atom Count: 9
Canonical SMILES: CCOC(=O)CC(=O)O
InChI: InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)
InChIKey: HGINADPHJQTSKN-UHFFFAOYSA-N
EINECS: 213-992-7
Product Categories: Small molecule;API intermediates;C2 to C5;Carbonyl Compounds;Esters
Uses
Ethyl hydrogen malonate (CAS NO.1071-46-1) is used as pharmaceutical intermediates.
Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system 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: 3
Specification
Ethyl hydrogen malonate (CAS NO.1071-46-1) is also named as (Ethoxycarbonyl)acetic acid ; 3-Ethoxy-3-oxopropansäure ; Acide 3-éthoxy-3-oxopropanoïque ; Malonic acid ethyl ester ; Monoethyl hydrogen malonate ; propanedioic acid, monoethyl ester .