Isopropylmalonic acid

The Isopropylmalonic acid, with the CAS registry number 601-79-6 and EINECS registry number 210-008-8, has the systematic name of propan-2-ylpropanedioic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₆H₁₀O₄.

The characteristics of Isopropylmalonic acid are as followings: (1)ACD/LogP: 0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.17; (4)ACD/LogD (pH 7.4): -4.02; (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: 1.471; (14)Molar Refractivity: 32.89 cm³; (15)Molar Volume: 117.5 cm³; (16)Polarizability: 13.03×10^-24cm³; (17)Surface Tension: 47.8 dyne/cm; (18)Density: 1.242 g/cm³; (19)Flash Point: 158.7 °C; (20)Enthalpy of Vaporization: 61.2 kJ/mol; (21)Boiling Point: 315.4 °C at 760 mmHg; (22)Vapour Pressure: 9.44E-05 mmHg at 25°C.   

Uses of Isopropylmalonic acid: It can react with (1R)-menthol to produce (1R,3R,4S)-p-menthan-3-yl hydrogen isopropylmalonate. This reaction will need reagent dicyclohexylcarbodi-imide and 4-(N,N-dimethylamino)pyridine, and the menstruum acetonitrile and CH₂Cl₂. And the yield is about 76%.   

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C(C(=O)O)C(C)C
(2)InChI: InChI=1/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)
(3)InChIKey: DQEUFPARIOFOAI-UHFFFAOYAW