2-Methylsuccinic acid

The Butanedioic acid,2-methyl-, with the CAS registry number 498-21-5, is also known as Methylsuccinic acid. It belongs to the product categories of Miscellaneous; C1 to C5; Carbonyl Compounds; Carboxylic Acids. Its EINECS number is 207-857-1. This chemical's molecular formula is C₅H₈O₄ and molecular weight is 132.11. What's more, its systematic name is 2-methylbutanedioic acid. It should be sealed and stored in a cool, ventilated and dry place. It is used in organic synthesis.

Physical properties of Butanedioic acid,2-methyl- are: (1)ACD/LogP: -0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.76; (4)ACD/LogD (pH 7.4): -4.76; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.474; (14)Molar Refractivity: 28.3 cm³; (15)Molar Volume: 100.6 cm³; (16)Polarizability: 11.21×10^-24cm³; (17)Surface Tension: 53.2 dyne/cm; (18)Density: 1.311 g/cm³; (19)Flash Point: 111.1 °C; (20)Enthalpy of Vaporization: 52.13 kJ/mol; (21)Boiling Point: 236.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0162 mmHg at 25°C.

Preparation of Butanedioic acid,2-methyl-: this chemical can be prepared by methylfumaric acid at the temperature of 30 °C. This reaction will need reagents formic acid, triethylamine, (bppm)Rh(1,1,1,5,5,5,-hexafluoroacetylacetonate) and solvent dimethylsulfoxide-d6 with the reaction time of 8 hours. The yield is about 100%.

Uses of Butanedioic acid,2-methyl-: it can be used to produce methyl-succinyl chloride at the ambient temperature. It will need reagent PCl₅ and solvent diethyl ether. The yield is about 78%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC(C(=O)O)C
(2)Std. InChI: InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
(3)Std. InChIKey: WXUAQHNMJWJLTG-UHFFFAOYSA-N