Propanoic acid,3-hydroxy-2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl ester (1115-20-4)

The Propanoic acid,3-hydroxy-2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl ester, with its CAS registry number 1115-20-4, has the IUPAC name of (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate. And this chemical is hygroscopic.

The physical properties of this chemical are as below: (1)ACD/LogP: 0.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.09; (4)ACD/LogD (pH 7.4): 0.09; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 26.51; (8)ACD/KOC (pH 7.4): 26.51; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 44.76; (13)Index of Refraction: 1.465; (14)Molar Refractivity: 53.15 cm³; (15)Molar Volume: 192.1 cm³; (16)Polarizability: 21.07×10^-24 cm³; (17)Surface Tension: 38.3 dyne/cm; (18)Density: 1.062 g/cm³; (19)Flash Point: 103.2 °C; (20)Enthalpy of Vaporization: 61.39 kJ/mol; (21)Boiling Point: 289.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000236 mmHg at 25°C; (23)Exact Mass: 204.136159; (24)MonoIsotopic Mass: 204.136159; (25)Topological Polar Surface Area: 66.8; (26)Heavy Atom Count: 14; (27)Complexity: 196.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC(C)(CO)COC(=O)C(C)(C)CO
(2)InChI: InChI=1S/C10H20O4/c1-9(2,5-11)7-14-8(13)10(3,4)6-12/h11-12H,5-7H2,1-4H3
(3)InChIKey: SZCWBURCISJFEZ-UHFFFAOYSA-N