1-Pentanethiol 1-Pentanethiol

Structural formula

• 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:110-66-7

MDL number:MFCD00004907

EINECS number:203-789-1

RTECS number:SA3150000

BRN number:1730979

PubChem number:24898891

Physical property data

1. Properties: colorless to light yellow liquid with special odor. ^[1]

2. Melting point (℃): -75.7^[2]

3. Boiling point (℃): 126.6^[3]

4. Relative density (water = 1): 0.84^[4]

5. Relative vapor Density (air=1): 3.59^[5]

6. Saturated vapor pressure (kPa): 1.84 (25℃)^[6]

7. Heat of combustion (kJ/mol): -4137.9^[7]

8. Critical temperature (℃): 321^[8]

9. Critical pressure (MPa): 3.5^[9]

10. Octanol/water partition coefficient: 2.74 ^[10]

11. Flash point (℃): 18 (OC) ^[11]

12. Ignition temperature (℃ ): 259^[12]

13. Solubility: Insoluble in water, miscible in ethanol, ether, etc. ^[13]

Toxicological data

1. Acute toxicity^[14]

LD50: >100mg/kg (mouse subcutaneously)

LC50 : 2500mg/m³ (rat inhalation)

2. Irritation No information available

Ecological data

This substance is slightly harmful to water bodies. Do not let this product come into contact with groundwater, waterways or sewage systems.

Molecular structure data

1. Molar refractive index: 33.10

2. Molar volume (cm³/mol): 125.1

3. Isotonic specific volume (90.2K ): 282.9

4. Surface tension (dyne/cm): 26.1

5. Polarizability (10^-24cm³): 13.12

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.3

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 1

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 19.9

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. Uncertain number of stereocenters of chemical bonds���:0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[15] Stable

2. Incompatible substances^[16] Alkalis, strong oxidants, alkali metals, acids

3. Polymerization hazard^[17] No polymerization

4. Decomposition products^[18] Hydrogen sulfide

Storage method

Storage Precautions^[19] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37°C. 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 in organic synthesis. ^[20]