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