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33441-50-8

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Basic Information
CAS No.: 33441-50-8
Name: 2-MERCAPTO-2-METHYL-PROPANOIC ACID ETHYL ESTER
Article Data: 7
Molecular Structure:
Molecular Structure of 33441-50-8 (2-MERCAPTO-2-METHYL-PROPANOIC ACID ETHYL ESTER)
Formula: C6H12O2S
Molecular Weight: 148.226
Synonyms: Propionicacid, 2-mercapto-2-methyl-, ethyl ester (6CI,8CI);Ethyl 2-methyl-2-sulfanylpropanoate;2-Mercapto-2-methyl-propanoic acid ethyl ester;
Density: 1.021 g/cm3
Boiling Point: 186.1 ºC at 760 mmHg
Flash Point: 65.3 ºC
PSA: 65.10000
LogP: 1.25790
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Specification

The Propanoic acid,2-mercapto-2-methyl-, ethyl ester, with the CAS registry number 33441-50-8, is also known as 2-Mercapto-2-methyl-propanoic acid ethyl ester. It belongs to the product categories of All Aliphatics; Aliphatics; Sulfur & Selenium Compounds. This chemical's molecular formula is C6H12O2S and molecular weight is 148.22. What's more, its systematic name is ethyl 2-methyl-2-sulfanylpropanoate. 

Physical properties of Propanoic acid,2-mercapto-2-methyl-, ethyl ester are: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 1.85; (5)ACD/BCF (pH 5.5): 15.79; (6)ACD/BCF (pH 7.4): 14.68; (7)ACD/KOC (pH 5.5): 250.8; (8)ACD/KOC (pH 7.4): 233.07; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 65.1 Å2; (13)Index of Refraction: 1.456; (14)Molar Refractivity: 39.48 cm3; (15)Molar Volume: 145.1 cm3; (16)Surface Tension: 31 dyne/cm; (17)Density: 1.021 g/cm3; (18)Flash Point: 65.3 °C; (19)Enthalpy of Vaporization: 42.24 kJ/mol; (20)Boiling Point: 186.1 °C at 760 mmHg; (21)Vapour Pressure: 0.673 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)C(C)(C)S
(2)InChI: InChI=1S/C6H12O2S/c1-4-8-5(7)6(2,3)9/h9H,4H2,1-3H3
(3)InChIKey: BJYGHGCEEJDHDR-UHFFFAOYSA-N