3,5-dimethoxy-4-hydroxybenzaldehyde

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:134-96-3

mdl number:mfcd00006943

einecs number:205-167-5

rtecs number:cu5760000

brn number:784514

pubchem number:24888572

physical property data

1. boiling point (ºc): 192~193(1866pa)

2. melting point (ºc): 110~113

3. relative density (d²⁰ ₄₎ ：1.234

toxicological data

acute toxicity data:

mouse abdominal ld50: 1mg/kg

ecological data

none

molecular structure data

molecular property data:

1. molar refractive index: 48.24

2. molar volume (cm³/mol): 147.5

3. isotonic specific volume (90.2k): 380.6

4. surface tension (3.0 dyne/cm): 44.3

5. polarizability (0.5 10^-24cm³): 19.12

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: 4

4. number of rotatable chemical bonds: 3

5. number of tautomers: 4

6. topological molecule polar surface area 55.8

7. number of heavy atoms: 13

8. surface charge: 0

9. complexity: 157

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. exist in tobacco leaves and mainstream smoke.

storage method

none

synthesis method

none

purpose

none