Propanoic acid,2-methyl-, 2-methylbutyl ester (2445-69-4)

The 2-Methylbutyl isobutyrate, with the CAS registry number 2445-69-4 and EINECS registry number 219-493-0, has the systematic name and IUPAC name of 2-methylbutyl 2-methylpropanoate, and it is also called isobutyric acid 2-methylbutyl ester. The molecular formula of the chemical is C₉H₁₈O₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 111.65; (6)ACD/BCF (pH 7.4): 111.65; (7)ACD/KOC (pH 5.5): 1017.34; (8)ACD/KOC (pH 7.4): 1017.34; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.415; (14)Molar Refractivity: 45.43 cm³; (15)Molar Volume: 181.3 cm³; (16)Polarizability: 18.01×10^-24cm³; (17)Surface Tension: 26 dyne/cm; (18)Density: 0.872 g/cm³; (19)Flash Point: 50.5 °C; (20)Enthalpy of Vaporization: 40.17 kJ/mol; (21)Boiling Point: 165.2 °C at 760 mmHg; (22)Vapour Pressure: 1.89 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC(CC)C)C(C)C
(2)InChI: InChI=1/C9H18O2/c1-5-8(4)6-11-9(10)7(2)3/h7-8H,5-6H2,1-4H3
(3)InChIKey: DUAXUBMIVRZGCO-UHFFFAOYAJ