Butyric anhydride Butyric anhydride

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:106-31-0

MDL number:MFCD00009389

EINECS number:203-383-4

RTECS number:ET7090000

BRN number:1099474

PubChem ID:None

Physical property data

1. Properties: colorless liquid with pungent odor. ^[1]

2. Melting point (℃): -75^[2]

3. Boiling point (℃): 199.5^[3]

4. Relative density (water = 1): 0.97^[4]

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

6. Saturated vapor pressure (kPa): 0.04 (20℃)^[6]

7. Critical pressure (MPa): 2.64^[7]

8. Octanol/water partition coefficient: 1.39^[8]

9. Flash point (℃): 87.8 (OC); 54 (CC) ^[9]

10. Ignition temperature (℃) ): 279.44^[10]

11. Explosion upper limit (%): 1.1 (104℃)^[11]

12. Lower explosion limit (%): 7.6 (144℃) ^[12]

13. Solubility: soluble in ether. ^[13]

14. Viscosity (mPa·s, 20ºC): 1.615

15. Viscosity (mPa·s, 25ºC): 1.486

16. Ignition point (ºC): 307

17. Heat of evaporation (KJ/mol, b.p.): 49.82

18. Specific heat capacity (KJ/(kg·K ), 20ºC, constant pressure): 1.79

19. Conductivity (S/m, 25ºC): 1.6×10^-7

20. Body Expansion coefficient (K^-1, 20ºC): 0.00100

21. Relative density (25℃, 4℃): 0.9375⁵⁰

22. Liquid phase standard hot melt (J·mol^-1·K^-1): 300.0

Toxicological data

1. Acute toxicity:

Rat oral LD50: 8800mg/kg; rat inhalation LC: >50mg/m3;

Mouse oral LDLo: 1mg/ kg; mouse inhalation LC: >50mg/m3; rabbit dermal LD50: 6400mg/kg.

2. Other multiple dose toxicity: mammals inhaled TCLo: 30mg/m3/2H/30D-I;

3. Acute toxicity^[14] LD50: 8970mg/kg (rat oral); 6400mg/kg (rabbit transdermal)

4. Irritation No information available

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradable TemporarilyNo information

4. Other harmful effects^[15] This substance is harmful to the environment, special attention should be paid to water bodies of pollution.

Molecular structure data

1. Molar refractive index: 40.91

2. Molar volume (cm³/mol): 161.1

3. Isotonic specific volume (90.2K ): 380.2

4. Surface tension (dyne/cm): 30.9

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 16.22

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 6

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: 124

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. Stability^[16] Stable

2. Incompatible substances^[17] Strong oxidants, acids, alkalis, strong reducing agents, water, alcohols

3. Conditions to avoid contact^[18] Humid air

4. Polymerization hazard^[19] No polymerization

Storage method

1. Storage precautions^[20] Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. The storage temperature does not exceed 32°C and the relative humidity does not exceed 80%. Keep container tightly sealed. They should be stored separately from oxidants, reducing agents, acids, alkalis, alcohols, etc., and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

2. Packed in aluminum drums or aluminum storage tanks, with a net weight of 100kg or 200kg. Store in a cool, dry and ventilated place. Isolated from acids, bases and corrosive compounds. Fireproof, waterproof and sunproof. Transport according to general chemical product regulations.

Synthesis method

Butyric anhydride can be obtained by co-heating butyryl chloride and sodium butyrate, or it can be prepared by the exchange method of butyric acid and acetic anhydride. Butyric acid and acetic anhydride are heated and reacted in the presence of a catalyst to obtain hepatitis D, and acetic acid is produced as a by-product. The finished product is then separated and refined. Other preparation methods include treating butyric acid with sulfur monochloride, or reacting butyric acid with ketene (or diketene), or reacting butyric acid with methyl acetylene, to obtain butyric anhydride.

Refining method: use dioxide pentoxide Phosphorus is dried and distilled.

Purpose

1. Used to prepare butyrate esters and tanning agents. Raw materials for preparing cellulose butyrate acetate, butyrate esters and spices. In medicine, it is used as raw material for cholecystography contrast agent iodopantothenic acid.

2. Used to manufacture various butyrate esters, used in organic synthesis, and used as solvents. ^[21]