β-Pinene β-Pinene

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:127-91-3

MDL number:MFCD00063635

EINECS number:None

RTECS number:DT5077000

BRN number:1362266

PubChem ID:None

Physical property data

1. Properties: colorless liquid with the smell of turpentine. ^[1]

2. Melting point (℃): -61^[2]

3. Boiling point (℃): 164~166^[3]

4. Relative density (water=1): 0.87^[4]

5. Saturated vapor pressure (kPa): 1.33 (42.3℃) ^[5]

6. Critical pressure (MPa): 2.76^[6]

7. Octanol/water partition coefficient: 4.35^[7]

8. Flash point (℃): 32.78^[8]

9. Ignition temperature (℃): 255^[9]

10. Explosion upper limit (%): 6.6^[10]

11. Lower explosion limit (%): 0.8^[11]

12. Solubility: insoluble in water, soluble in ethanol, Most organic solvents such as ether, benzene, and chloroform. ^[12]

Toxicological data

1. Acute toxicity^[13] LD50: 4700mg/kg (rat oral)

2. Irritation^[14] Rabbit transdermal: 500mg (24h), severe irritation.

3. Subacute and chronic toxicity^[15] Guinea pigs are exposed to 3.9g/m^{3 for a long time} Concentration did not cause damage.

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

Molecular structure data

1. Molar refractive index: 43.76

2. Molar volume (cm³/mol): 153.0

3. Isotonic specific volume (90.2K ): 349.0

4. Surface tension (dyne/cm): 27.0

5. Polarizability (10^-24cm³): 17.34

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 177

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 2

13. Determine the number of chemical bond stereocenters: 0

14. UnsureNumber of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[16] Stable

2. Incompatible substances ^[17] Strong oxidant, nitric acid

3. Polymerization hazard^[18] Aggregation

Storage method

Storage Precautions^[19] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37°C and the container should be kept sealed. They should be stored separately from oxidants and acids, and avoid mixed storage. It should not be stored in large quantities or for long periods of time. 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

Obtained by vacuum distillation of turpentine.

Purpose

Used as an intermediate in the manufacture of flavors and fragrances. ^[20]