Products Categories
CAS No.: | 50746-10-6 |
---|---|
Name: | 3-MERCAPTO-3-METHYL-1-BUTYL-1-FORMATE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C6H12O2S |
Molecular Weight: | 148.226 |
Synonyms: | 3-Mercapto-3-methylbutylformate; |
Density: | 1.019 g/cm3 |
Boiling Point: | 195.5 °C at 760 mmHg |
Flash Point: | 77.5 °C |
PSA: | 65.10000 |
LogP: | 1.89380 |
What can I do for you?
Get Best Price
The 3-Mercapto-3-methylbutyl formate, with the CAS registry number 50746-10-6, is also known as 3-Mercapto-3-methylbutyl formate (ester). This chemical's molecular formula is C6H12O2S and molecular weight is 148.22. What's more, both its IUPAC name and systematic name are the same which is called (3-Methyl-3-sulfanylbutyl) formate.
Physical properties about 3-Mercapto-3-methylbutyl formate are: (1)ACD/LogP: 1.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.42; (4)ACD/LogD (pH 7.4): 1.42; (5)ACD/BCF (pH 5.5): 7.02; (6)ACD/BCF (pH 7.4): 7.01; (7)ACD/KOC (pH 5.5): 140.46; (8)ACD/KOC (pH 7.4): 140.24; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.457; (14)Molar Refractivity: 39.64 cm3; (15)Molar Volume: 145.3 cm3; (16)Surface Tension: 32.2 dyne/cm; (17)Density: 1.019 g/cm3; (18)Flash Point: 77.5 °C; (19)Enthalpy of Vaporization: 43.17 kJ/mol; (20)Boiling Point: 195.5 °C at 760 mmHg; (21)Vapour Pressure: 0.419 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=COCCC(S)(C)C
(2) InChI: InChI=1/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3
(3) InChIKey: VTAPYUYITKYXJB-UHFFFAOYAG