α-Terpinene α-Terpinene

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:99-86-5

MDL number:MFCD0001534

EINECS number:202-795-1

RTECS number:OS8060000

BRN number:1853379

PubChem number:24888682

Physical property data

1. Properties: colorless oily liquid. Has a lemon smell.

2. Density (g/mL, 20℃): 0.837

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 173-175

6. Boiling point (ºC, kPa): Undetermined

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7. Refractive index _(n¹⁹_D): 1.477

8. Flash point (ºC ): 46

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 20.2 ºC): Undetermined

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) partition coefficient: Undetermined

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

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Miscible with ethanol and ether, almost insoluble in water.

Toxicological data

1. Acute toxicity: Oral LD50 in rats: 1680mg/kg; 2. Reproductive toxicity: Oral TDLo in rats 6-15 days after conception: 600mg/kgSEX/DURATION; 2500mg/kgSEX/DURATION; Flammable. Irritating

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 45.44

2. Molar volume (cm³/mol): 161.1

3. Isotonic specific volume (90.2K ): 366.6

4. Surface tension (dyne/cm): 26.8

5.Dielectric constant: 2.65

6. Dipole moment (10^-24cm³):

7. Polarizability: 18.01

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.8

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 171

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. Found in flue-cured tobacco leaves.

2. It is found in more than 20 essential oils such as citrus, mint, coriander, nepeta, eucalyptus, and cardamom.

Storage method

Store in a sealed and cool place.

Synthesis method

1. Tobacco: FC, 18.

2. Synthesis: The deterpene product of citrus essential oil is obtained by further vacuum fractionation; or it is obtained by isomerization reaction of pinene in turpentine under acid catalysis.

Purpose

1. Mainly used to prepare artificial lemon and peppermint essential oils.

2. It is difficult to separate and purify terpinene, and it is not easy to obtain pure products. It is rarely used in perfumery and is generally used as an intermediate for synthetic fragrances.