4-Methoxybenzyl alcohol 4-Methoxybenzyl alcohol

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:105-13-5

MDL number:MFCD00004653

EINECS number:203-273-6

RTECS number:DO8925000

BRN number:636654

PubChem number:24883578

Physical property data

1. Properties: colorless or light yellow liquid or solid.

2. Relative density (g/mL, 25/4℃): 1.108

3. Relative density (g/mL, 15/15℃): 1.113

4. Melting point (ºC): 24~25

5. Boiling point (ºC, normal pressure): 259

6. Flash point (ºC): 110

7. Refractive index (20ºC): 1.5442

8. Refractive index (25ºC): 1.5420

9. Solubility: Easily soluble in ethanol and ether, almost insoluble in water.

Toxicological data

1. Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500mg/24HREACTION SEVERITY, moderate reaction; 2. Acute toxicity: rat oral LD50: 1200μL/kg; mouse oral LD50: 1600μL/kg ; Mouse contact LD50:> 10ml/kg; rabbit skin contact LD50: 3mg/kg; 3. Other multiple dose toxicity: Rabbit skin contact TDLO: 90ml/kg/13W-I

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 39.38

2. Molar volume (cm³/mol): 127.2

3. Isotonic specific volume (90.2K ): 317.4

4. Surface tension (dyne/cm): 38.7

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 15.61

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: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 29.5

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 85.3

10. Isotopic origin�Quantity: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine chemical bonds Number of stereocenters: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxidants and acids.

Colorless to slightly yellow liquid or opaque crystal. Insoluble in water, soluble in the same volume of 50% ethanol, acid value 1.0. The aroma is sweet, mainly anise aroma, with a delicate, slightly ointment and powdery undertone. The fragrance is gentle and lasts long.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants and acidic substances, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

It is produced by reduction of anisaldehyde. Cannizzaro reaction occurs between anise, formaldehyde and sodium hydroxide in ethanol to produce p-methoxybenzyl alcohol. After ethanol is recovered by distillation, the oil layer obtained by the reaction is extracted with benzene, acidified with acetic acid, neutralized to weak alkalinity with sodium bicarbonate, washed with water until neutral, benzene is recovered by distillation, and the residue is distilled under reduced pressure to obtain p-methoxyl group. Benzyl alcohol.

Purpose

This product has a slightly sweet fennel aroma and is often used in the preparation of jasmine, lilac and other essences, and is suitable for the preparation of perfumes. This product is an edible spice that is allowed to be used according to my country’s GB2760-86. Mainly used to prepare flavors such as vanilla, chocolate, cocoa, almond, peach and so on. Also used in organic synthesis and as a solvent.