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
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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.
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