1-Hexanethiol 1-Hexanethiol
Structural formula
| Business number | 0338 |
|---|---|
| Molecular formula | C6H14S |
| Molecular weight | 118.24 |
| label |
n-hexanethiol, 1-Mercaptohexane, Thiohexanol, n-Hexanethiol, n-Hexyl mercaptan, food additives, flavor enhancer, alcohol solvent |
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 (n20D): 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.
