D-(-)-Quinic acid D-(-)-Quinic acid
Structural formula
| Business number | 01MJ |
|---|---|
| Molecular formula | C7H12O6 |
| Molecular weight | 192.17 |
| label |
D-quinic acid, 1,3,4,5,-Tetrahydroxycyclohexanecarboxylic acid, Quinic acid, cinchona acid, Quinic acid, (1a,3a,4a,5β)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid, Chinic acid, Hexahydro1,3,4,5-tetrahydroxybenzoic acid, acidic solvent |
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.