5-Hydroxymethyl-2-furaldehyde 5-Hydroxymethyl-2-furaldehyde
Structural formula
| Business number | 01EP |
|---|---|
| Molecular formula | C6H6O3 |
| Molecular weight | 126.11 |
| label |
5-Hydroxymethyl-2-furancarbaldehyde, 5-Hydroxymethyl-2-furfural, 5-Hydroxymethyl-2-furancarboxaldehyde, 5-Hydroxymethyl-2-furancarbonal, synthetic raw materials, Intermediates |
Numbering system
CAS number:67-47-0
MDL number:MFCD00003234
EINECS number:200-654-9
RTECS number:LT7031100
BRN number:110889
PubChem number:24902006
Physical property data
1. Properties: Colorless needle-like crystals. The smell of chamomile flowers.
2. Density (g/mL, 25/4℃): 1.2062
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 31.5
5. Boiling point (ºC, normal pressure): 114~116 (133.3pa)
6. Boiling point (ºC,): (0.02 mmHg) 110℃ (2.666Pa)
7. Refractive index(n18D): 1.5627
8. Flash point (ºC): 79
9. Specific rotation (º): Undetermined
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
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16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined
17. The upper limit of explosion (%, V/V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Easily soluble in methanol, ethanol, acetone, water, ethyl acetate, dimethylformamide, soluble in Benzene, chloroform and ether are less soluble in carbon tetrachloride and slightly soluble in petroleum ether.
Toxicological data
Tumor-causing: subcutaneous injection of TDLo in rats: 200 mg/kg;
Mutagenic: Salmonella microbial changes test system: 165 nmol/plate;
Bacillus DNA repair test system: 2500 ug/ disc; hamster lung change test system: 1 gm/L
Ecological data
None yet
Molecular structure data
1. Molar refractive index: 31.75
2. Molar volume (cm3/mol): 97.7
3. Isotonic specific volume (90.2K): 259.8
4. Surface tension (dyne/cm): 50.0
5. Polarizability (10-24cm3): 12.58
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: 3
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: none
6. Topological molecule polar surface area 50.4
7. Number of heavy atoms: 9
8. Surface charge: 0
9. Complexity: 103
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 flue-cured tobacco leaves and smoke.
2. Avoid contact with eyes. Harmless yellow spots can form on the skin.
Storage method
This product should be sealed with argon gas and stored away from light at 0~4℃.
Synthesis method
1. Tobacco: FC, 9, 40. Prepared by caramelization of fructose.
Purpose
Organic Synthesis.
