CAS No.50746-10-6,3-MERCAPTO-3-METHYL-1-BUTYL-1-FORMATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	50746-10-6
Name:	3-MERCAPTO-3-METHYL-1-BUTYL-1-FORMATE
Article Data:	2

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

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Specification

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