Product Name

  • Name

    1,3-Dimercaptopropane

  • EINECS 203-706-9
  • CAS No. 109-80-8
  • Article Data44
  • CAS DataBase
  • Density 1.019 g/cm3
  • Solubility Water: <0.1 g/100 mL at 21 °C
  • Melting Point -79 °C
  • Formula C3H8S2
  • Boiling Point 170.4 °C at 760 mmHg
  • Molecular Weight 108.229
  • Flash Point 58.9 °C
  • Transport Information UN 3336
  • Appearance Colourless to slightly yellow liquid
  • Safety 26-24/25
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 109-80-8 (1,3-Dimercaptopropane)
  • Hazard Symbols IrritantXi
  • Synonyms 1,3-Dithiolpropane;1,3-Propanedimercaptan;1,3-Trimethylenedithiol;3-Mercaptopropanethiol;Dithiotrimethyleneglycol;Trimethylene dimercaptan;Trimethylenedithioglycol;Trimethylenedithiol;1,3-Propanedithiol;
  • PSA 77.60000
  • LogP 1.23610

1,3-Dimercaptopropane Consensus Reports

Reported in EPA TSCA Inventory.

1,3-Dimercaptopropane 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.

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