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| CAS No.: | 109-80-8 |
|---|---|
| Name: | 1,3-Dimercaptopropane |
| Article Data: | 44 |
| Molecular Structure: | |
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| Formula: | C3H8S2 |
| Molecular Weight: | 108.229 |
| Synonyms: | 1,3-Dithiolpropane;1,3-Propanedimercaptan;1,3-Trimethylenedithiol;3-Mercaptopropanethiol;Dithiotrimethyleneglycol;Trimethylene dimercaptan;Trimethylenedithioglycol;Trimethylenedithiol;1,3-Propanedithiol; |
| EINECS: | 203-706-9 |
| Density: | 1.019 g/cm3 |
| Melting Point: | -79 °C |
| Boiling Point: | 170.4 °C at 760 mmHg |
| Flash Point: | 58.9 °C |
| Solubility: | Water: <0.1 g/100 mL at 21 °C |
| Appearance: | Colourless to slightly yellow liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-24/25 |
| Transport Information: | UN 3336 |
| PSA: | 77.60000 |
| LogP: | 1.23610 |
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Specification
The 1,3-Dimercaptopropane with CAS registry number of 109-80-8 is also known as Dithiotrimethyleneglycol. The IUPAC name is Propane-1,3-dithiol. It belongs to product categories of Thiol Flavor. Its EINECS registry number is 203-706-9. In addition, the formula is C3H8S2 and the molecular weight is 108.23. This chemical is a colourless to slightly yellow liquid and should be stored cool, ventilated room away from oxidizing agents.
Physical properties about 1,3-Dimercaptopropane are: (1)ACD/LogP: 1.70; (2)ACD/LogD (pH 5.5): 1.7; (3)ACD/LogD (pH 7.4): 1.7; (4)ACD/BCF (pH 5.5): 11.48; (5)ACD/BCF (pH 7.4): 11.45; (6)ACD/KOC (pH 5.5): 199.73; (7)ACD/KOC (pH 7.4): 199.13; (8)#Freely Rotating Bonds: 4; (9)Index of Refraction: 1.509; (10)Molar Refractivity: 31.74 cm3; (11)Molar Volume: 106.1 cm3; (12)Surface Tension: 33.4 dyne/cm; (13)Density: 1.019 g/cm3; (14)Flash Point: 58.9 °C; (15)Enthalpy of Vaporization: 39.01 kJ/mol; (16)Boiling Point: 170.4 °C at 760 mmHg; (17)Vapour Pressure: 1.95 mmHg at 25 °C.
Uses of 1,3-Dimercaptopropane: it is mainly used for the protection of aldehydes and ketones via their reversible formation of dithianes. It also reacts with metal ions to form chelate rings.
Fe3(CO)12 + C3H6(SH)2→Fe2(S2C3H6)(CO)6 + H2 + Fe(CO)5 + CO
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, avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C(CS)CS
2. InChI: InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
3. InChIKey: ZJLMKPKYJBQJNH-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| cat | LD50 | intravenous | 28mg/kg (28mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | Journal of Pharmacology and Experimental Therapeutics. Vol. 87(Suppl), Pg. 6, 1946. |
| mouse | LDLo | oral | 1070mg/kg (1070mg/kg) | Archives of Environmental Contamination and Toxicology. Vol. 14, Pg. 111, 1985. |