Butanethioic acid,3-methyl-, S-(1-methylpropyl) ester (2432-91-9)

The sec-Butyl thioisovalerate, with the CAS registry number 2432-91-9 and EINECS registry number 219-416-0, has the systematic name and IUPAC name of S-butan-2-yl 3-methylbutanethioate. It belongs to the product category of thioester Flavor. And the molecular formula of the chemical is C₉H₁₈OS.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.55; (4)ACD/LogD (pH 7.4): 3.55; (5)ACD/BCF (pH 5.5): 291.47; (6)ACD/BCF (pH 7.4): 291.47; (7)ACD/KOC (pH 5.5): 2021.92; (8)ACD/KOC (pH 7.4): 2021.92; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 42.37 Å²; (13)Index of Refraction: 1.459; (14)Molar Refractivity: 51.68 cm³; (15)Molar Volume: 188.9 cm³; (16)Polarizability: 20.49×10^-24cm³; (17)Surface Tension: 29.6 dyne/cm; (18)Density: 0.922 g/cm³; (19)Flash Point: 73.9 °C; (20)Enthalpy of Vaporization: 45.37 kJ/mol; (21)Boiling Point: 217.4 °C at 760 mmHg; (22)Vapour Pressure: 0.133 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(SC(C)CC)CC(C)C
(2)InChI: InChI=1/C9H18OS/c1-5-8(4)11-9(10)6-7(2)3/h7-8H,5-6H2,1-4H3
(3)InChIKey: MQAVHZCNCJTJJP-UHFFFAOYAM