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| CAS No.: | 10420-33-4 |
|---|---|
| Name: | Dimethyl acetylsuccinate |
| Molecular Structure: | |
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| Formula: | C8H12O5 |
| Molecular Weight: | 188.18 |
| Synonyms: | Butanedioicacid, acetyl-, dimethyl ester (9CI);Succinic acid, acetyl-, dimethyl ester(6CI,7CI,8CI);Acetosuccinic acid, dimethyl ester;Acetylsuccinic acid,dimethyl ester; |
| EINECS: | 233-897-4 |
| Density: | 1.14 g/cm3 |
| Melting Point: | 33 °C(lit.) |
| Boiling Point: | 261.1 °C at 760 mmHg |
| Flash Point: | 110.2 °C |
| Appearance: | Colorless crystals |
| PSA: | 69.67000 |
| LogP: | -0.07230 |
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Specification
The IUPAC name of Butanedioic acid,2-acetyl-, 1,4-dimethyl ester is dimethyl 2-acetylbutanedioate. With the CAS registry number 10420-33-4, it is also named as Dimethyl acetylsuccinate. The product's categories are pharmaceutical intermediates; C8 to C9; carbonyl compounds; esters. It is colorless crystals which should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.63; (4)ACD/LogD (pH 7.4): 0.63; (5)ACD/BCF (pH 7.4): 1.76; (6)ACD/KOC (pH 5.5): 52.22; (7)ACD/KOC (pH 7.4): 52.18; (8)#H bond acceptors: 5; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.43; (12)Molar Refractivity: 42.64 cm3; (13)Molar Volume: 165 cm3; (14)Polarizability: 16.9×10-24 cm3; (15)Surface Tension: 35.3 dyne/cm; (16)Enthalpy of Vaporization: 49.88 kJ/mol; (17)Vapour Pressure: 0.0118 mmHg at 25°C; (18)Rotatable Bond Count: 6; (19)Tautomer Count: 5; (20)Exact Mass: 188.068473; (21)MonoIsotopic Mass: 188.068473; (22)Topological Polar Surface Area: 69.7; (23)Heavy Atom Count: 13; (24)Complexity: 221.
Preparation of Butanedioic acid,2-acetyl-, 1,4-dimethyl ester: It can be obtained by 5-Methoxy-2-methylfuran-3-carbonsaeuremethylester. This reaction needs reagent 2 N aq. HCl and solvent methanol at ambient temperature. The reaction time is 24 hours. The yield is 85%.
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Uses of Butanedioic acid,2-acetyl-, 1,4-dimethyl ester: It is used in the synthesis of dyes, food coloring, tobacco flavor, etc. And it can react with but-3-en-2-one to get 2-acetyl-2-(3-oxo-butyl)-succinic acid dimethyl ester. This reaction needs reagent NaH and solvent benzene at ambient temperature. The yield is 98%.
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People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC)C(C(=O)C)CC(=O)OC
2. InChI:InChI=1/C8H12O5/c1-5(9)6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3
3. InChIKey:XREKLQOUFWBSFH-UHFFFAOYAG