2,6-Dimethylmercaptophenol

Structural formula

Business number	03A2
Molecular formula	C8H10S
Molecular weight	138.23
label	2,6-Dimethylbenzenethiol, (CH3)2C6H3SH, food additives, Flavor enhancer

• 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:118-72-9

MDL number:MFCD00010021

EINECS number:204-272-3

RTECS number:None

BRN number:None

PubChem number:24858548

Physical property data

1. Characteristics: Colorless to yellow liquid.

2. Density (g/mL,25℃): 1.038

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,normal pressure):72

6. Boiling point (ºC,kPa): Undetermined

7. Refractive index:1.575

8. Flashpoint (ºC): 85

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of the partition coefficient for water: undetermined

<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt 36pt; TEXT-INDENT: -18pt; TEXT-ALIGN: left; mso-list: l0 level1 lfo1; tab-stops: list 36.0pt; mso-paEr volume (m³/mol):134.5

3、 Isotonic specific volume (90.2K) ：331.0

4, Surface Tension (dyne/cm):36.6

5、 Polarizability (10^-24cm³):17.47

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.8

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 1

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 80.6

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.

Storage method

Save sealed in a cool, dry place. Make sure the workspace has good ventilation. Store away from oxidizing agents.

Synthesis method

None yet

Purpose

None yet

d=”js”>Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.8

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 1

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 80.6

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.

Storage method

Save sealed in a cool, dry place. Make sure the workspace has good ventilation. Store away from oxidizing agents.

Synthesis method

None yet

Purpose

None yet