D-(-)-Quinic acid D-(-)-Quinic acid

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:36413-60-2

MDL number:MFCD00003864

EINECS number:201-072-8

RTECS number:GU8650000

BRN number:3201427

PubChem number:24870603

Physical property data

1. Properties: white transparent crystal. Found in cinchona bark. It has a strong sour taste. Lactones can form under high humidity conditions.

2. Density (g/mL, 25/4℃): 1.828

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 162～163

5. Boiling point (ºC, normal pressure): 438.4

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 233.1

9. Specific rotation (º): [α]D20 -42°～-44° (in water)

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. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility : Soluble in 2.5 parts of water, ethanol and glacial acetic acid, insoluble in ether.

Toxicological data

1. Acute toxicity

Mouse subcutaneous LD50: 10 mg/kg;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 41.63

2. Molar volume (cm³/mol): 102.0

3. Isotonic specific volume (90.2K): 376.1

4.   Surface tension (dyne/cm): 184.4

5. Polarizability (10^-24cm³): 16.50

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -2.4

2. Number of hydrogen bond donors: 5

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 1

5. Topological molecular polar surface area (TPSA): 118

6. Number of heavy atoms: 13

7. Surface charge: 0

8. Complexity: 203

9. Number of isotope atoms: 0

10. Determine the atomic stereocenter Number: 2

11. Number of uncertain atomic stereocenters: 0

12. Number of determined chemical bond stereocenters: 0

13. Uncertain chemical bonds Number of stereocenters: 0

14. Number of covalent bond units: 1

Properties and stability

1. Exist in tobacco leaves and smoke.

Storage method

This product should be kept sealed.

Synthesis method

None yet

Purpose

Biochemical research. Stereoselective synthesis of chiral materials.