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| CAS No.: | 3097-74-3 |
|---|---|
| Name: | 3-Methoxy-2-methyl-3-oxopropanoic acid |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C5H8O4 |
| Molecular Weight: | 132.116 |
| Synonyms: | Propanedioicacid, methyl-, monomethyl ester (9CI);Methyl methylmalonate;Methylmalonicacid monomethyl ester;NSC 175885;3-Methoxy-2-methyl-3-oxo-propanoic acid; |
| Density: | 1.205 g/cm3 |
| Boiling Point: | 227.3 °C at 760 mmHg |
| Flash Point: | 95.7 °C |
| PSA: | 63.60000 |
| LogP: | -0.11990 |
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Specification
The IUPAC name of this chemical is 3-methoxy-2-methyl-3-oxopropanoic acid. With the CAS registry number 3097-74-3, it is also named as propanedioic acid, 2-methyl-, monomethyl ester. The molecular formula is C5H8O4 and molecular weight is 132.11.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.16; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.433; (11)Molar Refractivity: 28.51 cm3; (12)Molar Volume: 109.5 cm3; (13)Polarizability: 11.3×10-24 cm3; (14)Surface Tension: 39.6 dyne/cm; (15)Enthalpy of Vaporization: 51.1 kJ/mol; (16)Vapour Pressure: 0.0283 mmHg at 25°C; (17)Rotatable Bond Count: 3; (18)Exact Mass: 132.042259; (19)MonoIsotopic Mass: 132.042259; (20)Topological Polar Surface Area: 63.6; (21)Heavy Atom Count: 9; (22)Complexity: 129.
Preparation of 3-Methoxy-2-methyl-3-oxopropanoic acid: It can be obtained by methyl-malonic acid dimethyl ester. This reaction needs reagent methanolic KOH by hydrolysis.
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Uses of 3-Methoxy-2-methyl-3-oxopropanoic acid: It can react with dideuterioformaldehyde to get 3,3-dideuterio-2-methyl-acrylic acid methyl ester. This reaction needs reagent diethylamine and solvent D2O.
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People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)C(C(=O)OC)C
2. InChI:InChI=1/C5H8O4/c1-3(4(6)7)5(8)9-2/h3H,1-2H3,(H,6,7)