2-Hydroxy-3-methoxybenzaldehyde
Structural formula
| Business number | 03XG |
|---|---|
| Molecular formula | C8H8O3 |
| Molecular weight | 152.15 |
| label |
o-vanillin, O-vanillin, o-Vanillin, 2-Hydroxy-m-anisaldehyde, artificial flavors |
Numbering system
CAS number:148-53-8
MDL number:MFCD00003322
EINECS number:205-715-3
RTECS number:CU6530000
BRN number:471913
PubChem number:24890053
Physical property data
1. Melting point (℃): 40~42
2. Boiling point (℃): 265.5~266
3. Flash point (℃): 113
4. Relative density (d204) : 1.056
5. Properties: white needle-shaped crystals with the special aroma of vanilla beans .
6. Solubility: Slightly soluble in cold water, soluble in hot water, ethanol, and ether.
Toxicological data
2. Toxicology data:
1. Acute toxicity: rat intraperitoneal LD50: 347 mg/kg;
Mouse oral LD50: 1330 mg/kg;
Mouse abdominal LD50: 400 mg/kg
Ecological data
3. Ecological data:
Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
5. Molecular property data:
1. Molar refractive index: 41.56
2. Molar volume (cm3/mol): 123.5
3. Isotonic specific volume (90.2K): 324.0
4. Surface tension (dyne/cm): 47.3
5. Polarizability (10-24cm3): 16.47
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: 3
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: 5
6. Topological molecule polar surface area 46.5
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 135
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. Exists in flue-cured tobacco leaves, burley tobacco leaves, and mainstream smoke.
2. Found in tonka bean, benzoin gum, Peru balsam, Tolu balsam, etc.
Storage method
Store sealed in a dry and cool place.
Synthesis method
1. Tobacco: BU, 56; FC, 9, 18; BU, 9., 18; Synthesis: obtained from isoeugenol through oxidation, and can also be prepared from safrole, lignin, guaiacol, etc. Made from raw materials.
Purpose
1. Used as a pharmaceutical intermediate and an important starting material for the synthesis of a variety of raw materials and spices.
2. Used in pharmaceutical and electroplating industries.
3. Used as a fixative, coordinating agent and tone-changing agent, and is widely used in cosmetic flavors. It is also an important flavor enhancer for beverages and foods.
