2,4,6-trimethylbenzaldehyde
Structural formula
| Business number | 053D |
|---|---|
| Molecular formula | C10H12O |
| Molecular weight | 148.20 |
| label |
Mesitaldehyde |
Numbering system
CAS number:487-68-3
MDL number:MFCD00003341
EINECS number:207-662-1
RTECS number:CU8500000
BRN number:1364114
PubChem number:24882997
Physical property data
1. Character: colorless liquid
2. Density (g/ m3,25/4℃): 1.005
3. Relative vapor density (g/cm3,Air=1): Undetermined
4. Melting point (ºC):10-12
5. Boiling point (ºC,Normal pressure):237
6. Boiling point (ºC,5.2kPa): Undetermined
7. Refractive index:1.553
8. Flash Point (ºF):222
9. Specific optical 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. Oil and water (octanol/Log value of partition coefficient for water: undetermined
17. Explosion limit (%,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility: soluble in benzene, toluene
Toxicological data
Mutagenicity data: sister chromatidsexchangeTESTSystem: Human lymphocytes,500umol/L.
Ecological data
This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
1、 Molar refractive index:44.48
2、 Molar volume （m3/mol)：149.9
3、 Isotonic specific volume (90.2K):365.2
4、 Surface Tension（dyne/cm）：35.2
5、 Polarizability（10-24cm3 )：18.82
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 2.5
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: 4
6. Topological molecule polar surface area 17.1
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 130
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
Use and store according to specifications, no decomposition will occur, and avoid contact with oxides
Storage method
Keep sealed in a ventilated, dry environment
Synthesis method
The preparation method is to drop 1,3,5-trimethylbenzene into the solution containing Cu(CO)+4catalyst solution and pass CO, react at 25°C to obtain the product.
Purpose
2,4,6-Trimethylbenzaldehyde is an intermediate of the herbicide trimethoprim.
Can be used in organic synthesis, and can be used to prepare medicines and other fine chemical products.
