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.