Behenic acid Behenic 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:112-85-6

MDL number:MFCD00002807

EINECS number:204-010-8

RTECS number:None

BRN number:1792887

PubChem number:24847384

Physical property data

1. Properties: Solid with soft smell.

2. Density (g/mL, 20℃): 0.8221

3. Boiling point (ºC): 306 (7998pa)

4. Melting point (ºC ): 80 ~81

5. Relative density (20℃, 4℃): 0.8223⁹⁰

6. Boiling point (ºC, 8.0KPa): 306

7. Refractive index _(n¹⁰⁰_D): 1.4270

8. Flash Point (ºC): 176.3

9. Relative density (25℃, 4℃): 0.8219⁹⁵

10. Refractive index at room temperature (n²⁵): 1.4270¹⁰⁰

11. Vapor pressure (mmHg, ºC):

12. Saturated vapor pressure (kPa, ºC ): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical Pressure (KPa): Undetermined

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

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

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

19. Solubility: Soluble in chloroform, slightly soluble in water, ethanol and ether.

Toxicological data

None

Ecological data

Mildly hazardous to water.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 105.53

2. Molar volume (cm³/mol): 386.3

3. Isotonic specific volume (90.2K): 929.2

4. Surface tension (dyne/cm): 33.4

5. Polarizability (10^-24cm³): 41.83

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 9.6

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 20

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 37.3

7. Number of heavy atoms: 24

8 , Surface charge: 0

9. Complexity: 250

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain number of chemical bond stereocenters : 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with oxidants, reducing agents, and alkalis.

2. Exist in flue-cured tobacco leaves and burley tobacco leaves.

Storage method

1. Store in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging must be sealed and protected from moisture. They should be stored separately from oxidants, reducing agents and strong bases, and avoid mixed storage.

2. Equip with corresponding varieties and quantities of fire-fighting equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Behenic acid exists in hardened rape oil and hardened fish oil in the form of glyceride, and also exists in small amounts in peanut oil, rapeseed oil, and mustard oil. During preparation, various oils containing behenic acid are purified by distillation, refining, and separation methods to obtain high-quality products.

2. Tobacco: FC, 15, 41; BU, 9.

Purpose

1. Used in the manufacture of behenyl alcohol, behenic acid ester, and behenic acid amide, which are widely used in textile, petroleum, detergents, cosmetics and other industries. Used in organic synthesis.

2.Used as oil phase raw material for high-grade emulsified products or ointment products with high melting point, and also used as emulsifier, gelling agent and emulsifier of soap. Curing agent, it can also be used as medical fungicide and agricultural pesticide.