1-Hexanethiol 1-Hexanethiol

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:111-31-9

MDL number:MFCD00004909

EINECS number:203-857-0

RTECS number:MO4550000

BRN number:1731295

PubChem number:24854028

Physical property data

1. Properties: colorless liquid with foul odor.

2. Density (g/mL, 20℃): 0.8424

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

4. Melting point (ºC): -81

5. Boiling point (ºC, normal pressure): 152.7

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index _(n²⁰_D): 1.4496

8. Flash point (ºC): 30

9. Specific rotation (º): Undetermined

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

11. Vapor Pressure (mmHg, 25ºC): Undetermined

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

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

p>

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil-water (octanol/water) partition coefficient Logarithmic value of p>

19. Solubility: miscible with ethanol and ether, but insoluble in water.

Toxicological data

1. Acute toxicity: Rat oral LD5O: 1254mg/kg

Rat inhalation LC5O: 1080ppm/4H

Rat abdominal LD5O: 396mg/kg

Mouse inhalation LC5O: 528ppm/4H

Mouse intraperitoneal LD5O: 200mg/kg

Ecological data

Slightly harmful to water bodies.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 37.74

2. Molar volume (cm³/mol): 141.6

3. Isotonic specific volume (90.2K): 322.7

4. Surface tension (dyne/cm): 26.9

5. Polarizability (10^-24cm³): 14.96

CalculateAcademic data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 1

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 27.4

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

1. Avoid contact with oxides and air.

2. Exist in mainstream smoke.

Storage method

Store sealed in a cool, dry place. Ensure that the workspace has good ventilation facilities and explosion-proof facilities. Keep away from fire sources and prevent static electricity. Store away from oxidants and air.

Synthesis method

None

Purpose

Chromatographic analysis standards. Organic synthesis intermediates.