1,3-Propanedithiol 1,3-Propanedithiol

Structural formula

Business number	02ZU
Molecular formula	C3H8S2
Molecular weight	108.23
label	1,3-Dimercaptopropane, 1,3-propane disulfide paraffin oil, 1,3-propyldithiol, HS(CH2)3SH, 1,3-Dimercaptopropane, Propane-1,3-dithiol, aliphatic compounds

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:109-80-8

MDL number:MFCD00004904

EINECS number:203-706-9

RTECS number:TZ2585500

BRN number:1071197

PubChem number:24898586

Physical property data

1. Characteristics: Colorless Liquid with a foul odor.

2. Density（g/mL,20℃）：1.078

3. Relative vapor density (g/mL,air =1): >1

4. Melting point (ºC): -79

5. Boiling point (ºC,normal pressure): 169

6. Boiling point (ºC, kPa): Not determined

7. Refractive index:1.539 ; mso-bidi-font-family: Arial; mso-font-kerning: 0pt”>

8. Flashpoint (ºC): 63

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg,37.7ºC): 5

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Water) logarithmic value of the partition coefficient: 2.28

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility:Not yet OK

Toxicological data

1, acute toxicity: mice oral LDL0: 1070mg/kg; Feline veinLD50:28mg/kg

Ecological data

This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

Molecular structure data

5. Molecular property data:

1. Molar refractive index:31.74

2. Molar volume (m³/mol):106.1

3. Isotonic specific volume (90.2K): 255.2

4. Surface tension (dyne/cm): 33.4

5. Polarizability（10^-24 cm³):11.58

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.2

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 2

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 12.4

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides. After decomposition, carbon monoxide, carbon dioxide, sulfur oxide, and hydrogen sulfide can be produced.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. Keep container tightly sealed. They should be stored separately from oxidants, alkalis, and alkali metals, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None yet

Purpose

Used as daily fragrance.

auto; mso-list: l0 level2 lfo1; tab-stops: list 36.0pt” align=left>3. Isotonic specific volume (90.2K): 255.2

4. Surface tension (dyne/cm): 33.4

5. Polarizability（10^-24 cm³):11.58

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.2

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 2

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 12.4

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides. After decomposition, carbon monoxide, carbon dioxide, sulfur oxide, and hydrogen sulfide can be produced.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. Keep container tightly sealed. They should be stored separately from oxidants, alkalis, and alkali metals, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None yet

Purpose

Used as daily fragrance.

mso-bidi-font-family: Tahoma; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA”> Used as daily fragrance.