3-MERCAPTOISOBUTYRIC ACID

The CAS registry number of Propanoic acid,3-mercapto-2-methyl- is 26473-47-2. It belongs to the product categories of Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds. This chemical is also named as 3-Mercapto-2-methylpropionic acid. Its EINECS registry number is 247-726-6. In addition, its molecular formula is C₄H₈O₂S and molecular weight is 120.17. Its systematic name and IUPAC name are the same which is called 2-methyl-3-sulfanylpropanoic acid.

Physical properties about Propanoic acid,3-mercapto-2-methyl- are: (1)ACD/LogP: 0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.5; (4)ACD/LogD (pH 7.4): -2.28; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.3; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.49; (13)Molar Refractivity: 29.99 cm³; (14)Molar Volume: 103.6 cm³; (15)Surface Tension: 41 dyne/cm; (16)Density: 1.159 g/cm³; (17)Flash Point: 94.4 °C; (18)Enthalpy of Vaporization: 51.69 kJ/mol; (19)Boiling Point: 232.5 °C at 760 mmHg; (20)Vapour Pressure: 0.0206 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-methyl-thietan-2-one. This reaction is a kind of Ring cleavage. It will need reagent aq. H₂SO₄. The yield is about 50 %.

Uses of Propanoic acid,3-mercapto-2-methyl-: it can be used to produce 3-(2-methoxy-8,9-dihydro-7H-benzocyclohepten-5-ylsulfanyl)-2-methyl-propionic acid by heating. It will need solvent benzene with reaction time of 12 hours. The yield is about 79 %.

When you are using this chemical, please be cautious about it as the following:
This chemical 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. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(C)CS
(2)InChI: InChI=1/C4H8O2S/c1-3(2-7)4(5)6/h3,7H,2H2,1H3,(H,5,6)
(3)InChIKey: MHRDCHHESNJQIS-UHFFFAOYAQ