D-alpha-Tocopherol D-alpha-Tocopherol

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:59-02-9

MDL number:MFCD00072045

EINECS number:200-412-2

RTECS number:DJ2900000

BRN number:4712525

PubChem number:24900154

Physical property data

1. Properties: Light yellow viscous oily liquid, odorless and tasteless

2. Density (g/mL, 25/4℃): 0.947-0.958

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

4. Melting point (ºC): 3

5. Boiling point (ºC, normal pressure): 210 (13.33 pa)

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index _(n²⁰_D): 1.505

8. Flash point (ºC): >110

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): 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. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Insoluble in water, soluble in ethanol, ether, acetone, chloroform and grease

Toxicological data

1. Reproductive toxicity: Oral TDLo in female rats: 7500mg/kg, 1-20 days after conception 2. Mutagenicity: DNA adducts: rat vein: 27nmol/L; DNA inhibitionTEST system: rodent-mouse liver ：100umol/L

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 135.06

2. Molar volume (cm³/mol): 462.7

3. Isotonic specific volume (90.2K): 1123.0

4. Surface tension (dyne/cm): 34.6

5. Polarizability (10^-24cm³): 53.54

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 10.7

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

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4. Can be rotated��Number of chemical bonds: 12

5, Number of tautomers: 9

6, Topological molecular polar surface area (TPSA): 29.5

7 , Number of heavy atoms: 31

8, Surface charge: 0

9, Complexity: 503

10, Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 3

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

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14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Exists in flue-cured tobacco leaves, burley tobacco leaves, oriental tobacco leaves and smoke.

Storage method

This product should be sealed and stored in a dry place at 4°C away from light.

Synthesis method

1. 2,3,5-trimethylbenzoquinone is obtained from 1,2,4-trimethylbenzene as raw material through iodination, nitration, reduction and oxidation, and then reduced and condensed with phytol.

2. Tobacco: FC, 41; FC, 1.

Purpose

It is widely used in medical, health care, feed, food and cosmetics industries. For example, lack of moisture can cause muscle atrophy, infertility and miscarriage. It is clinically used for the treatment of habitual abortion, threatened abortion, infertility and menopausal disorders, progressive muscular dystrophy, coronary heart disease, hyperlipidemia, atherosclerosis, etc. It is also used as feed additives, etc.