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:97-72-3

MDL number:MFCD00008913

EINECS number:202-603-6

RTECS number:NQ5550000

BRN number:386267

PubChem number:24881086

Physical property data

1. Properties: Colorless transparent liquid with pungent odor. ^[1]

2. Melting point (℃): -55.9~-52.9^[2]

3. Boiling point ( ℃): 181.5~183^[3]

4. Relative density (water=1): 0.954^[4]

5. Relative vapor density (air=1): 5.45^[5]

6. Saturated vapor pressure (kPa): 3.2 (92.4℃)^[6]

7. Octanol/water partition coefficient: 1.24^[7]

8. Flash point (℃): 59.44 ^[8]

9. Ignition temperature (℃): 329^[9]

10. Explosion limit (%): 7.7 ^[10]

11. Lower explosion limit (%): 1.09^[11]

12. Solubility: slightly soluble In water, miscible in ethanol and ether. ^[12]

13. Refractive index: 1.406

Toxicological data

1. Acute toxicity No data available

2. Irritation No data available

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

4. Other harmful effects^[13] This substance is harmful to the environment and should be specially Pay attention to water pollution.

Molecular structure data

1. Molar refractive index: 40.83

2. Molar volume (cm³/mol): 161.9

3. Isotonic specific volume (90.2K ): 374.9

4. Surface tension (dyne/cm): 28.7

5. Polarizability (10-24cm3): 16.18

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2

2. Number of hydrogen bond donors.??:0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers :None

6. Topological molecule polar surface area 43.4

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 141

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Uncertain atoms Number of stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[14] Stable

2. Incompatible substances^[15] Strong oxidants, strong bases, alkalis

3. Avoid contact with air^[16] Humid air

4. Hazards of aggregation^[17] No aggregation

Storage method

Storage Precautions^[18] Stored in a cool, dry and well-ventilated warehouse. The storage temperature should not exceed 37℃. Keep away from fire and heat sources. The packaging must be sealed and protected from moisture. They should be stored separately from oxidants, alkalis, etc. and avoid mixed storage. 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

None

Purpose

Used as an intermediate for synthesizing pesticides and drugs to prepare isobutyrate plasticizers, flavors, and spices. ^[19]

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