2-furanmethanethiol

admin — Tue, 11 Jun 2024 09:52:30 +0000

Structural formula

Business number	02D3
Molecular formula	C5H6OS
Molecular weight	114.07
label	furfuryl mercaptan, 2-Thiofuranmethanol, coffee aldehyde, Furfuryl mercaptan, 2-thio furan methanol, Coffee aldehydes, artificial flavors

Numbering system

CAS number:98-02-2

MDL number:MFCD00003254

EINECS number:202-628-2

RTECS number:LU2100000

BRN number:383594

PubChem number:24871755

Physical property data

1. Properties: colorless and transparent liquid with a very unpleasant odor.

2. Density (g/mL, 25℃): 1.139

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 155

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index (n20/D): 1.5329

8. Flash point (ºC): 45

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 55ºC): Not determined

12. Saturated vapor pressure (kPa, 25 ºC): 0 not determined

13. Heat of combustion (KJ/mol): not determined

14. Critical temperature (ºC): not determined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

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

19. Solubility: Insoluble in water, soluble in a variety of organic matter It is stable in solvents and dilute alkali solutions, and easily polymerizes in the presence of inorganic acids.

Toxicological data

1. Acute toxicity: mouse peritoneal cavity LD50: 100mg/kg; 2. Other multiple dose toxicity: rat oral TDLo: 2730 mg/kg/13W-C; 3. Reproductive toxicity: male rats 42 days before mating Oral TDLo: 1260 mg/kgSEX/DURATION;

Ecological data

Water hazard class 1 (German Regulation) (self-assessment via list) The substance is slightly hazardous 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: 31.36

2. Molar volume (cm³/mol): 102.5

3. Isotonic specific volume (90.2K): 249.9

4. Surface tension (dyne/cm): 35.2

5. Dielectric constant:

6. Even Polar distance (10^-24cm³):

7. Polarizability: 12.43

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 13.1

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 56

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 Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxidants, reducing agents, alkalis, and alkali metals.

After dilution, it has the aroma of coffee and caramel, and when it is strong, it has an unpleasant sulfur-like smell. It is insoluble in water, soluble in a variety of organic solvents and dilute alkali solutions, and has stable properties. It is easy to polymerize in the presence of inorganic acids.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants, reducing agents, alkalis, and food chemicals, and avoid mixed storage. It should not be stored for a long time to avoid deterioration. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Heat furfuryl alcohol, thiourea and 48% hydrobromic acid to reflux, add sodium hydroxide aqueous solution, acidify the aqueous layer after separation, extract and combine the ether layers with ether, dry and distill to obtain the desired product.

Purpose

Raw materials for preparing coffee and baking aroma. The dosage for candies and baked goods is 2×10-6. Dosage of soft drinks, iced foods, and frostings (5×10-7) ~ (7.8×10-7). The dosage of jelly and pudding is 10-7. Product quality: content ≥99%.

It is used to prepare coffee, chocolate and other flavors and is an important edible spice. In the spice industry, this product can also be used to synthesize other spices containing furfuryl sulfur groups.

2-furanmethanethiol – Amine Catalysts