2-methoxy-4-methylphenol 4 – methoxy -2 – methyl phenol

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:93-51-6

MDL number:MFCD00002378

EINECS number:202-252-9

RTECS number:GP1755000

BRN number:1862340

PubChem number:24858279

Physical property data

1. Properties: colorless to slightly yellow aromatic liquid with strong refractive properties.

2. Density (g/mL, 25/4℃): 1.092

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

4. Melting point (ºC): 5.5

5. Boiling point (ºC, normal pressure): 221~222

6. Boiling point (ºC) (769 mmHg) 220℃ (101.325kPa)

7. Refractive index (n25D): 1.5353

8. Flash point (ºC): 99

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Compatible with ethanol It is miscible with benzene, chloroform, ether, glacial acetic acid, etc., and is slightly soluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 39.63

2. Molar volume (cm³/mol): 128.1

3. Isotonic specific volume (90.2K ): 316.6

4. Surface tension (dyne/cm): 37.2

5. Polarizability (10^-24cm³): 15.71

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 3

6. Topological molecule polar surface area 29.5

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 103

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 Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Colorless to light yellow liquid with a slightly sweet aroma of vanilla beans and a spicy aroma.
2. Exist in tobacco leaves and smoke.

3. Naturally found in cocoa, beer, and coffee.

Storage method

This product should be stored in a sealed, ventilated and cool place away from light.

Synthesis method

1. It can be naturally obtained from birch bark tar, creosote, creosote, etc., treated with alkali, extracted, and fractionated.

2. Tobacco: OR, 26.

Purpose

1. It can be used to prepare daily chemicals and food flavors, and can also be used as pharmaceutical intermediates and synthetic flavors.

2. Used for: meat products, frozen dairy products, pudding.