Structural formula
| Business number | 03QK |
|---|---|
| Molecular formula | C9H12O3 |
| Molecular weight | 168.19 |
| label |
Hydroxyhydroquinone trimethyl ether, aromatic compounds |
Numbering system
CAS number:135-77-3
MDL number:MFCD00008360
EINECS number:205-219-7
RTECS number:None
BRN number:2047579
PubChem number:24900410
Physical property data
None
Toxicological data
None
Ecological data
None
Molecular structure data
Molecular property data: 1、 Molar refractive index：46.28 2、 Molar volume(m3/mol):161.4 3、 Isotonic specific volume（90.2K）：377.2 4、 Surface tension(3.0 dyne/cm):29.8 5、 Polarizability0.5 10-24 cm3):18.35
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 3
5. Number of tautomers: none
6. Topological molecule polar surface area 27.7
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 127
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
liquid. Boiling point 247℃, relative density 1.106, refractive index 1.5330, flash point >110℃
Storage method
None
Synthesis method
Oxidize vanillin with hydrogen peroxide, then hydrolyze, and methylate it with dimethyl sulfate; or use hydroquinone to oxidize it with sodium dichromate and sulfuric acid to generate terequinone, which is prepared with acetic anhydride. Acetylation yields 1,2,4-phloroglucinol triacetate, which is obtained by methylation with dimethyl sulfate.
Purpose
Intermediates of leucine.
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 3
5. Number of tautomers: none
6. Topological molecule polar surface area 27.7
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 127
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
liquid. Boiling point 247℃, relative density 1.106, refractive index 1.5330, flash point >110℃
Storage method
None
Synthesis method
Oxidize vanillin with hydrogen peroxide, then hydrolyze, and methylate it with dimethyl sulfate; or use hydroquinone to oxidize it with sodium dichromate and sulfuric acid to generate terequinone, which is prepared with acetic anhydride. Acetylation yields 1,2,4-phloroglucinol triacetate, which is obtained by methylation with dimethyl sulfate.
Purpose
Intermediates of leucine.
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