3D Mol Similar

Tocopheryl acetate

Iupac Name：[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate

CAS No.: 7695-91-2

Molecular Weight：472.74

Modify Date.: 2022-11-29 08:48

Introduction:

Liquid

Solid

A natural tocopherol and one of the most potent antioxidant tocopherols. It exhibits antioxidant activity by virtue of the phenolic hydrogen on the 2H-1-benzopyran-6-ol nucleus. It has four methyl groups on the 6-chromanol nucleus. The natural d form of alpha-tocopherol is more active than its synthetic dl-alpha-tocopherol racemic mixture.

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1. Names and Identifiers

: 1.1 Name; Tocopheryl acetate; 1.2 Synonyms; [2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, 6-acetate 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate 6-Chromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate a-Tocopheryl acetate DL-alpha-Tocopheryl acetate dl-α Tocopheryl acetate Evigen Toco500 Vitagutt Vitamin E acetate Vitamine E Acetate; View all

1.3 CAS No.: 7695-91-2

1.4 CID: 2117

1.5 EINECS(EC#): 231-710-0

1.6 Molecular Formula: C31H52O3 (isomer)

1.7 Inchi: InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3

1.8 InChIkey: ZAKOWWREFLAJOT-UHFFFAOYSA-N

1.9 Canonical Smiles: CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C

1.10 Isomers Smiles: CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C

2. Properties

2.1 Density: 0.96 g/mL at 20 °C(lit.)

2.1 Melting point: -28°C

2.1 Boiling point: 224 °C0.3 mm Hg(lit.)

2.1 Refractive index: n20/D 1.497

2.1 Flash Point: >230 °F

2.2 Precise Quality: 472.39200

2.2 PSA: 35.53000

2.2 logP: 9.05990

2.2 VaporDensity: 16.3 (vs air)

2.3 Appearance: Solid

2.4 Storage: 2-8℃

2.5 Chemical Properties: Light yellow to yellow clear liquid

2.6 Color/Form: Powder

2.7 Contact Allergens: Tocopherol and tocopheryl acetate are used mainly asantioxidants. Tocopheryl acetate, an ester of tocopherol(vitamin E), can induce allergic contact dermatitis.

2.8 Odor: Odorless

2.9 Water Solubility: Soluble in alcohol, ether, acetone, chloroform

2.10 Stability: Stable under recommended storage conditions.

2.11 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Purification Methods: It is a viscous liquid which is purified by distillation under high vacuum under N2 or Ar and stored in sealed ampoules in the dark. It is considerably more stable to light and air than the parent unacetylated vitamin. It is insoluble in H2O but freely soluble in organic solvents. All eight stereoisomers have been synthesised. The commercially pure d-tocopheryl acetate (2R,4'R,8'R) has b 180-200o/0.7mm and [] D 20 +3.9o (c 5, EtOH); see above. [Cohen et al. Helv Chim Acta 64 1158 1981, Beilstein 17/4 V 169.] Tocopheryl acetate Preparation Products And Raw materials Raw materials

3.2 Usage: anti-Altzheimer therapeutic

4. Safety and Handling

4.1 Safety Statements: 24/25

4.1 Hazard Declaration: H317

4.1 RIDADR: 190kgs

4.1 Caution Statement: P261, P272, P280, P302+P352, P321, P333+P313, P363, P501

4.1 WGK Germany: 1

4.1 RTECS: GA8747000

4.1 Safety: Safety Information of DL-alpha-Tocopheryl acetate (CAS NO.7695-91-2)):
Safety Statements: 24/25
24/25: Avoid contact with skin and eyes.
WGK Germany: 1
RTECS: GA8747000
F: 8-10-23
HS Code: 29362800
Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.

4.2 Sensitive: Air & Light Sensitive

4.3 Specification

First Aid Measures of DL-alpha-Tocopheryl acetate(7695-91-2):
Eyes:Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Remove contaminated clothing and shoes.
Ingestion:If victim is conscious and alert, give 2-4 cupfuls of milk or water. Get medical aid immediately.
Inhalation:Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.

Storage of DL-alpha-Tocopheryl acetate(7695-91-2):
Store in a cool, dry place. Keep container closed when not in use.

4.4 Toxicity

???

dnd-rat-ipr 2500?μg/kg

???

CALEDQ ?? Cancer Letters (Shannon, Ireland). 25 (1984),163.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. Other Information

6.0 Collision Cross Section: 230.2 ?2 [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

6.1 Mesh: Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues. (See all compounds classified as Antioxidants.)|Organic substances that are required in small amounts for maintenance and growth, but which cannot be manufactured by the human body. (See all compounds classified as Vitamins.)

6.2 Mesh Entry Terms: 3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol

6.3 Manufacturing Info: 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, 6-acetate: ACTIVE

6.4 Use Classification: EPA Safer Chemical Functional Use Classes -> Preservatives and Antioxidants|Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern|Cosmetics -> Antioxidant

6.5 Usage: Vitamin E acetate is used as a fortifying agent and dietary supplement in food. It is used in dermatological products such as skin creams. It is an alternative to tocopherol and provides protection against the sun?s ultraviolet rays.

7. Computational chemical data

Molecular Weight: 472.74g/mol
Molecular Formula: C₃₁H₅₂O₃
Compound Is Canonicalized: True
XLogP3-AA: 10.8
Exact Mass: 472.39164552
Monoisotopic Mass: 472.39164552
Complexity: 602
Rotatable Bond Count: 14
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 35.5
Heavy Atom Count: 34
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 3
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAAAAAADUSAmAACDoAABACIAgDQCAACCAAgIAAAiAAECIgMJiKEMBqCOiCkwBEIqAfAwPAOwQADAAAYAACCAAYAADAAAAAAAAAAAA==

8. Question & Answer

What Are the Benefits of DL Alpha Tocopheryl Acetate (Vitamin E Acetate) as a Food Supplement? Aug 02 2023
DL Alpha Tocopheryl Acetate, commonly referred to as Vitamin E Acetate, is an essential antioxidant that promotes overall health and well-being. It is widely consumed as a food supplement to provide e..
What is the physical state of vitamin E acetate at room temperature and normal pressure Jun 06 2021
Vitamin E acetate ((+)-alpha-tocopherol acetate) is sold as semi-solid/liquid by Sigma and their safety data sheet gives the melting point as 25 °C. On the other hand, internet databases such as Chem..
What is Tocopheryl Acetate and How is it Used in Cosmetics? Nov 14 2020
Tocopheryl acetate is a chemical compound that is soluble in chloroform, ether, acetone, and vegetable oil. It is also soluble in alcohol but insoluble in water. It has good heat resistance but can be..

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