5-Hydroxymethyl-2-furaldehyde 5-Hydroxymethyl-2-furaldehyde

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: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_(n¹⁸_D): 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. ​​