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| CAS No.: | 1534-08-3 |
|---|---|
| Name: | S-METHYL THIOACETATE |
| Article Data: | 32 |
| Molecular Structure: | |
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| Formula: | C3H6OS |
| Molecular Weight: | 90.146 |
| Synonyms: | Aceticacid, thio-, S-methyl ester (6CI,7CI,8CI);Methanethiol acetate;S-Methylethanethioate;S-Methyl thioacetate;S-Methylthioacetic acid; |
| EINECS: | 216-252-1 |
| Density: | 1.011 g/cm3 |
| Melting Point: | 97～99℃ |
| Boiling Point: | 89.733 °C at 760 mmHg |
| Flash Point: | 6.448 °C |
| Appearance: | colourless to pale yellow liquid |
| Hazard Symbols: | R11:Highly flammable.; R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; |
| Risk Codes: | 11-20/21/22 |
| Safety: | 16-23-29-36/37 |
| PSA: | 42.37000 |
| LogP: | 0.89590 |
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Specification
The Ethanethioic acid,S-methyl ester (9CI), with CAS registry number 1534-08-3, has the systematic name of S-methyl ethanethioate. And its IUPAC name is the same one. This chemical should be stored in cool, dry place in tightly closed containers. What's more, its EINECS is 216-252-1.
Physical properties of Ethanethioic acid,S-methyl ester (9CI): (1)ACD/LogP: 0.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.73; (4)ACD/LogD (pH 7.4): 0.73; (5)ACD/BCF (pH 5.5): 2.1; (6)ACD/BCF (pH 7.4): 2.1; (7)ACD/KOC (pH 5.5): 59.1; (8)ACD/KOC (pH 7.4): 59.1; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.37 Å2; (13)Index of Refraction: 1.45; (14)Molar Refractivity: 23.97 cm3; (15)Molar Volume: 89.1 cm3; (16)Polarizability: 9.5×10-24cm3; (17)Surface Tension: 29.2 dyne/cm; (18)Enthalpy of Vaporization: 32.98 kJ/mol; (19)Vapour Pressure: 57.9 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Ethanethioic acid,S-methyl ester (9CI) is highly flammable, so keep it away from sources of ignition. And this chemical is harmful by inhalation, in contact with skin and if swallowed, so do not breathe vapour. When use it, wear suitable protective clothing, gloves and eye/face protection. After using it, do not empty it into drains.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(SC)C
(2)InChI: InChI=1/C3H6OS/c1-3(4)5-2/h1-2H3
(3)InChIKey: OATSQCXMYKYFQO-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3
(5)Std. InChIKey: OATSQCXMYKYFQO-UHFFFAOYSA-N