Tetrahydrofurfuryl acetic 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:637-64-9

MDL number:MFCD00022478

EINECS number:211-296-8

RTECS number:None

BRN number:383629

PubChem number:24849590

Physical property data

1. Properties: Colorless liquid.

2. Density (g/mL,25/4℃）：1.058

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,Normal pressure): 193-195

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

7. Refractive index: 1.437

8. Flash point (ºC): 81

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturation vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient (water): Undetermined

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

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: Not determined .

Toxicological data

None yet

Ecological data

If it is slightly harmful to water, do not Allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems. Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 35.78

2. Molar Volume (m³/mol):137.3

3. isotonic specific volume (90.2K):333.4

4. Surface Tension (dyne/cm):34.7

5. Polarizability（10^-24cm³):14.18

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 35.5

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 122

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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

Keep away from oxides.

Storage method

Store in an airtight container and place Store in a cool, dry place. Store away from oxidizing agents.

Synthesis method

From tetrahydrofurfuryl alcohol with acetic anhydride and acetyl chloride in the presence of inorganic acid Formed by acetylation.

Purpose

GB 2760–1996Food spices that are temporarily allowed to be used.

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