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CAS No.: | 58809-73-7 |
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Name: | 2-(methylthio)propionic acid |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C4H8O2S |
Molecular Weight: | 120.172 |
Synonyms: | 2-(Methylthio)propionic acid;S-Methylthiolactic acid; |
EINECS: | 261-450-3 |
Density: | 1.16 g/cm3 |
Boiling Point: | 218.7 °C at 760 mmHg |
Flash Point: | 86.1 °C |
PSA: | 62.60000 |
LogP: | 0.82250 |
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The CAS registry number of Propanoic acid,2-(methylthio)- is 58809-73-7. This chemical is also named as 2-(Methylthio)propanoic acid. Its EINECS registry number is 261-450-3. In addition, its molecular formula is C4H8O2S and molecular weight is 120.17012. Its IUPAC name is called 2-methylsulfanylpropanoic acid.
Physical properties about Propanoic acid,2-(methylthio)- are: (1)ACD/LogP: 0.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.12; (4)ACD/LogD (pH 7.4): -2.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.04; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.493; (13)Molar Refractivity: 30.1 cm3; (14)Molar Volume: 103.5 cm3; (15)Surface Tension: 40.4 dyne/cm; (16)Density: 1.16 g/cm3; (17)Flash Point: 86.1 °C; (18)Enthalpy of Vaporization: 50.14 kJ/mol; (19)Boiling Point: 218.7 °C at 760 mmHg; (20)Vapour Pressure: 0.047 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(SC)C
(2)InChI: InChI=1/C4H8O2S/c1-3(7-2)4(5)6/h3H,1-2H3,(H,5,6)
(3)InChIKey: SBJPKUSFMZKDRZ-UHFFFAOYAZ