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.
