Basic information
- Name:
Butanoic acid,2-hydroxy-4-(methylthio)-, calcium salt (2:1)
- CAS No.:
922-50-9
- Molecular Structure:
- Formula:
- C10H20CaO6S2
- Molecular Weight:
- 338.45
- Synonyms:
- CalciumDL-2-hydroxy-4-methylthiobutyrate;Calcium DL-a-hydroxy-g-methylthiobutyrate;Calcium a-hydroxy-g-methylmercaptobutyrate;Hydan (methionine hydroxy analog);Methionine hydroxy analog-calcium;
- EINECS:
- 213-075-1
- Boiling Point:
- 316.5 °C at 760 mmHg
- Flash Point:
- 145.2 °C
- Safety Description:
- 22-24/25 Details
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Specification
The Butanoic acid,2-hydroxy-4-(methylthio)-, calcium salt (2:1), with CAS registry number 922-50-9, has the systematic name of calcium bis[2-hydroxy-4-(methylsulfanyl)butanoate]. This chemical should be stored at the temperature of 2-8°C. And the chemical formula of this chemical is C10H20CaO6S2. When use this chemical, do not breathe dust and avoid contact with skin and eyes.
Physical properties of Butanoic acid,2-hydroxy-4-(methylthio)-, calcium salt (2:1): (1)ACD/LogP: 0.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.93; (4)ACD/LogD (pH 7.4): -3.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 71.83 Å2; (13)Flash Point: 145.2 °C; (14)Enthalpy of Vaporization: 64.67 kJ/mol; (15)Boiling Point: 316.5 °C at 760 mmHg; (16)Vapour Pressure: 3.45E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].[O-]C(=O)C(O)CCSC.[O-]C(=O)C(O)CCSC
(2)InChI: InChI=1/2C5H10O3S.Ca/c2*1-9-3-2-4(6)5(7)8;/h2*4,6H,2-3H2,1H3,(H,7,8);/q;;+2/p-2
(3)InChIKey: ABRVDWASZFDIEH-NUQVWONBAT
(4)Std. InChI: InChI=1S/2C5H10O3S.Ca/c2*1-9-3-2-4(6)5(7)8;/h2*4,6H,2-3H2,1H3,(H,7,8);/q;;+2/p-2
(5)Std. InChIKey: ABRVDWASZFDIEH-UHFFFAOYSA-L