2-methoxynaphthalene

admin 5月 17th, 2024 News

2-Methoxynaphthalene Structural Formula

Structural formula

Business number	025N
Molecular formula	C11H10O
Molecular weight	158.2
label	B-naphthomethyl ether, ?-naphthyl methyl ether, ?-Methoxynaphthalene, ?-naphthyl ether, 2-Naphthol methyl ether, Methyl-2-napthyl ether, artificial flavors, aromatic compounds

Numbering system

CAS number:93-04-9

MDL number:MFCD00004061

EINECS number:202-213-6

RTECS number:QJ9468750

BRN number:1859408

PubChem number:24848894

Physical property data

1. Properties: Colorless flaky crystals

2. Density (g/mL, 25/4?): 1.072

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

4. Melting point (ºC): 73~74

5. Boiling point (ºC, normal pressure): 27

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific optical rotation (º): Not determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined Determined

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. Dissolution Properties: Insoluble in water, soluble in ether, benzene and chloroform, slightly soluble in carbon disulfide, slightly soluble in methanol and ethanol. Can evaporate with water vapor.

Toxicological data

Rat oral LD50: >5g/kg, rabbit skin test LD50: >5g/kg

Ecological data

Molecular structure data

1. Molar refractive index: 50.77

2. Molar volume (cm³/mol): 147.5

3. Isotonic specific volume (90.2K ): 367.7

4. Surface tension (dyne/cm): 38.5

5. Polarizability (10^-24cm³)?20.12

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 3.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 9.2

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 144

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. Found in burley tobacco leaves and oriental tobacco leaves.

Storage method

This product should be sealed and stored in a cool place. Packed in outer woven bag and inner plastic bag, 25kg per barrel.

Synthesis method

1. Obtained from the reaction of 2-naphthol and methanol. Heat 2-naphthol, methanol and sulfuric acid to reflux at 85-90°C for 6 hours, cool, filter, and wash until neutral. Distill under reduced pressure, collect the 168-180°C (2.67kPa) fraction, and recrystallize from methanol to obtain the finished product, with a yield of about 70%.

2. From 2-naphthol Obtained by reaction with dimethyl sulfate. Put water, sodium hydroxide solution and 2-naphthol into the reaction pot, add dimethyl sulfate at 10°C, and control the temperature of the material liquid not to exceed 36°C. Stir and react for 3 hours, then heat to 76-80°C for 1.5 hours. Cool to about 50°C, add ammonia water until the pH value is 11, cool, crystallize, and filter to obtain crude product. Recrystallize from ethanol to obtain 2-methoxynaphthalene fine product. 2-Methoxynaphthalene can also be purified by sublimation, while its similar product 2-ethoxynaphthalene (nerolidin) does not sublime when heated and is generally refined by vacuum distillation.