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| CAS No.: | 23973-51-5 |
|---|---|
| Name: | Allylthioacetate |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C5H8OS |
| Molecular Weight: | 116.184 |
| Synonyms: | Aceticacid, thio-, S-allyl ester (7CI,8CI);Ethanethioic acid, S-2-propenyl ester(9CI);NSC 609696;S-Allyl thioacetate;Allyl thioacetate; |
| Density: | 0.99 g/cm3 |
| Boiling Point: | 132 °C at 760 mmHg |
| Flash Point: | 30.5 °C |
| PSA: | 55.15000 |
| LogP: | 1.71050 |
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Specification
The CAS register number of Allyl thioacetate is 23973-51-5. It also can be called as Ethanethioic acid,S-2-propen-1-yl ester and the systematic name about this chemical is S-prop-2-en-1-yl ethanethioate. The molecular formula about this chemical is C5H8OS and molecular weight is 116.18. It belongs to the Thioester Flavor.
Physical properties about Allyl thioacetate are: (1)ACD/LogP: 1.55; (2)#H bond acceptors: 1; (3)#Freely Rotating Bonds: 3; (4)Polar Surface Area: 42.37Å2; (5)Index of Refraction: 1.474; (6)Molar Refractivity: 32.96 cm3; (7)Molar Volume: 117.2 cm3; (8)Polarizability: 13.06x10-24cm3; (9)Surface Tension: 30.6 dyne/cm; (10)Enthalpy of Vaporization: 36.95 kJ/mol; (11)Boiling Point: 132 °C at 760 mmHg; (12)Vapour Pressure: 9.06 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-bromo-propene and Kaliumthioacetat. This reaction will need solvent acetone. The reaction time is 18 hour(s) at ambient temperature. The yield is about 90%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(SC\C=C)C
(2)InChI: InChI=1/C5H8OS/c1-3-4-7-5(2)6/h3H,1,4H2,2H3
(3)InChIKey: MIRAUQNBKACECA-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C5H8OS/c1-3-4-7-5(2)6/h3H,1,4H2,2H3
(5)Std. InChIKey: MIRAUQNBKACECA-UHFFFAOYSA-N