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| CAS No.: | 1003-04-9 |
|---|---|
| Name: | Tetrahydrothiophen-3-one |
| Molecular Structure: | |
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| Formula: | C4H6OS |
| Molecular Weight: | 102.157 |
| Synonyms: | 3-Oxo-2,3,4,5-tetrahydrothiophene;3-Oxotetrahydrothiophene;3-Thiacyclopentanone;3-Thiophanone;4,5-Dihydrothiophen-3(2H)-one;Dihydro-3(2H)-thiophenone;Dihydrothiophen-3-one;Tetrahydrothien-3-one;Thiolan-3-one; |
| EINECS: | 213-698-9 |
| Density: | 1.206 g/cm3 |
| Boiling Point: | 175.2 °C at 760 mmHg |
| Flash Point: | 77.2 °C |
| Appearance: | Colorless to pale yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36-36/37/39 |
| PSA: | 42.37000 |
| LogP: | 0.69240 |
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Specification
The 3(2H)-Thiophenone,dihydro- with CAS registry number of 1003-04-9 is also known as 3-Oxotetrahydrothiophene. The IUPAC name is Thiolan-3-one. It belongs to product categories of Thiophene&Benzothiophene; Thiophene Flavor; Thiophen flavors. Its EINECS registry number is 213-698-9. In addition, the formula is C4H6OS and the molecular weight is 102.15. This chemical is a colorless to pale yellow liquid that should be sealed in cool, dry place away from oxidants. What's more, it can be used as flavors.
Physical properties about 3(2H)-Thiophenone,dihydro- are: (1)ACD/LogP: -0.29; (2)ACD/LogD (pH 5.5): -0.29; (3)ACD/LogD (pH 7.4): -0.29; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 16.52; (7)ACD/KOC (pH 7.4): 16.52; (8)#H bond acceptors: 1; (9)Index of Refraction: 1.544; (10)Molar Refractivity: 26.73 cm3; (11)Molar Volume: 84.6 cm3; (12)Surface Tension: 43.9 dyne/cm; (13)Density: 1.206 g/cm3; (14)Flash Point: 77.2 °C; (15)Enthalpy of Vaporization: 41.15 kJ/mol; (16)Boiling Point: 175.2 °C at 760 mmHg; (17)Vapour Pressure: 1.16 mmHg at 25 °C.
Preparation of 3(2H)-Thiophenone,dihydro-: it is prepared by reaction of 10% sulfuric acid solution with 4-methoxy carboxyl-3-alkyl thiophene oxide.
Uses of 3(2H)-Thiophenone,dihydro-: it is used to produce 1,4,7-trithia-spiro[4.4]nonane by reaction with ethane-1,2-dithiol. The reaction occurs with reagent p-TsOH and solvent benzene with other condition of heating. The yield is about 89%.
![3(2H)-Thiophenone,dihydro- is used to produce 1,4,7-trithia-spiro[4.4]nonane by reaction with ethane-1,2-dithiol.](/UserFilesUpload/Uses of 3(2H)-Thiophenone,dihydro-.png)
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1CSCC1=O
2. InChI: InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2
3. InChIKey: DSXFPRKPFJRPIB-UHFFFAOYSA-N