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.
