α-Terpineol α-Terpineol

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:98-55-5

MDL number:MFCD00001557

EINECS number:202-680-6

RTECS number:WZ6700000

BRN number:1906604

PubChem ID:None

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 0.934

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

4. Melting point (ºC): 40-41

5. Boiling point (ºC, normal pressure): 219~221

6. Boiling point (ºC, 20mmHg):

7. Refractive index _(n²⁰_D): 1.483

8. Flash point (ºC) : 90

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC):

11. Vapor pressure (mmHg, 40ºC): Undetermined

12. Saturated vapor pressure (kPa, 25ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: rat oral LD50: 5170mg/kg; mouse oral LD50: 2830mg/kg; mouse muscle LD50: 2mg/kg; 2. Other multi-dose toxicity: rat oral TDLo: 7755mg/kg /30D-I;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 47.07

2.   Molar volume (cm³/mol): 164.9

3. Isotonic specific volume (90.2K): 396.0

4. Surface tension (dyne/ cm): 33.2

5. Dielectric constant:

6. Dipole moment (10^-24cm³) :

7. Polarizability: 18.66

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.8

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 20.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 168

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determine the number of chemical bond stereocenters Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. It does not decompose under normal temperature and pressure. Avoid contact with alkalis, amines, alkaline earth metals, oxidants, acid chlorides, acid anhydrides, and metal powders.

2. Exist in mainstream smoke.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. Prepared by the condensation reaction of isoprene and butenone, and then reacting with Grignard reagent; or from pinene in turpentine in 30% Under the action of sulfuric acid, hydrated terpene diol crystallizes and precipitates, and after separation, the finished product is obtained through dehydration, separation and distillation.

2. Isolated and extracted from longleaf pine.

Purpose

Terpineol is mainly used in fruit flavors such as lemon, sweet orange, strawberry, and peach. Generally in chewing gum 40mg/kg; in flavorings 38mg/kg; 14mg/kg in candies; 19mg/kg in baked goods; 16mg/kg in cold drinks; 12~16mg/kg in puddings ;5.4mg/kg in soft drinks