3D Mol Similar

Vitamin E

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

CAS No.: 59-02-9

Molecular Weight：430.7061

Modify Date.: 2022-11-06 14:40

Introduction: (+)-α-Tocopherol is a vitamin E derivative. vitamin E is a fat-soluble antioxidant. View more+

Request For Quotation

1. Names and Identifiers

1.1 Name: Vitamin E
1.2 Synonyms: (+)-ALPHA-TOCOPHEROL (+)-ALPHA-TOCOPHEROL TYPE V (+)-a-Tocopherol (+)-α-tocopherol (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol (2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol (2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL (2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol (2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol (2R,4'R,8'R)-2,5,7,8-Tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol (2R,4'R,8'R)-a-Tocopherol (2R,4'R,8'R)-α-Tocopherol (all-R)-a-Tocopherol (all-R)-α-Tocopherol (R)-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-ol (R,R,R)-a-Tocopherol [2R-2R*(4R*,8R*)]-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, (2R)- 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4R,8R)-4,8,12-trimethyltridecyl-, (2R)- 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)- Almefrol Antisterility vitamin Aquasol E a-Tocopherol a-Tocopherol Acid a-Tokoferol covi-ox covirel Covitol Covitol F 1300 D-a tocopherol Denamone D-PROFECUNDIN D-α tocopherol D-α-Tocopherol E Prolin EINECS 200-412-2 Emipherol E-Mix 40 Endo E E-Oil 1000 Epsilan Erevit forte Esorb Etamican Etavit E-vitamin succinate Fujimix E 20N Hydrovit E forte Ilitia Irganox E 201 Irganox E 217 Irganox E 218 Juvela E Juvela Food 500 Juvela nicotinate Lan-E Med-E MFCD00072045 Palmvitee Pheryl-E Phytogermine Profecundin Renascin Rhenogran Ronotec 50 Rocavit E Rontex 201 Spavit E Syntopherol Tenox GT 1 Tokopharm Vascuals Verrol Vi-E Viprimol Vita plus E Vitamin E α Vitaplex E Vitayonon VITEOLIN Viterra E α-Tocopherol α-Tocopherol acid α-Tokoferol

1.3 CAS No.: 59-02-9

1.4 CID: 14985

1.5 EINECS(EC#): 218-197-9

1.6 Molecular Formula: C29H50O2 (isomer)

1.7 Inchi: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

1.8 InChkey: GVJHHUAWPYXKBD-IEOSBIPESA-N

1.9 Canonical Smiles: CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C

1.10 Isomers Smiles: CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C

2. Properties

2.1 Density: 0.93

2.1 Melting point: 2.5-3.5℃

2.1 Boiling point: 200-220℃ (0.07501 mmHg)

2.1 Refractive index: n20/D 1.505(lit.)

2.1 Flash Point: 253 °C

2.1 Precise Quality: 430.381073

2.1 PSA: 29.46000

2.1 logP: 8.84020

2.1 Appearance: light yellow liquid

2.2 Chemical Properties: light yellow liquid

2.3 Color/Form: Oil

2.4 Odor: Little or no odor

2.5 pKa: 11.40±0.40(Predicted)

2.6 Water Solubility: Insoluble in water. Soluble in alcohol, ether, acetone, chloroform.
In water, 1.9X10-6 mg/L at 25 deg C (est)

2.7 Spectral Properties: MAX ABSORPTION (METHANOL): 292 NM (LOG E= 3.54); DECOMP @ 350 DEG C; SADTLER REF NUMBER: 10277 (IR, PRISM)
IR: 18246 (Sadtler Research Laboratories IR Grating Collection)
UV: 20771 (Sadtler Research Laboratories Spectral Collection)
NMR: 366 (Varian Associates NMR Spectra Catalogue)
MASS: 33141 (NIST/EPA/MSDC Mass Spectral database, 1990 version)
Specific optical rotation: +0.65 at 25 deg C/D (alc)

2.8 Stability: Stable. Combustible. May be sensitive to light and air. Incompatible with strong oxidizing agents.

2.9 StorageTemp: -20°C

3. Use and Manufacturing

3.1 Definition: ChEBI: An alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found particularly in sunflower and olive oils.

3.2 Usage: vitamin E, antioxidant

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: 36/37/38

4.1 Safety Statements: S23;S24/25

4.1 Exposure Standards and Regulations: The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl vitamin E, approved on the basis of safety and effectiveness by FDA under sections 505 and 507 of the Federal Food, Drug, and Cosmetic Act.
Tocopherols used as a chemical preservative is generally recognized as safe when used in accordance with good manufacturing practice. /Tocopherols/
Tocopherols used as a nutrient is generally recognized as safe when used in accordance with good manufacturing practice. /Tocopherols/
alpha-Tocopherol acetate used as a nutrient is generally recognized as safe when used in accordance with good manufacturing practice. /alpha-Tocopherol acetate/
Substance added directly to human food affirmed as generally recognized as safe (GRAS).
Drug products containing certain active ingredients offered over-the-counter (OTC) for certain uses. A number of active ingredients have been present in OTC drug products for various uses, as described below. However, based on evidence currently available, there are inadequate data to establish general recognition of the safety and effectiveness of these ingredients for the specified uses: vitamin e is included in topical acne drug products.
Drug products containing certain active ingredients offered over-the-counter (OTC) for certain uses. A number of active ingredients have been present in OTC drug products for various uses, as described below. However, based on evidence currently available, there are inadequate data to establish general recognition of the safety and effectiveness of these ingredients for the specified uses: vitamin e is included in weight control drug products.
Tocopherols used as a chemical preservative in animal drugs, feeds, and related products is generally recognized as safe when used in accordance with good manufacturing or feeding practice. /Tocopherols/
Tocopherols used as a nutrient and/or dietary supplement in animal drugs, feeds, and related products is generally recognized as safe when used in accordance with good manufacturing or feeding practice. /Tocopherols/
alpha-Tocopherol acetate used as a nutrient and/or dietary supplement in animal drugs, feeds, and related products is generally recognized as safe when used in accordance with good manufacturing or feeding practice. /alpha-Tocopherol acetate/

4.2 Octanol/Water Partition Coefficient: log Kow = 12 (est)

4.3 RIDADR: NONH for all modes of transport

4.3 Safety Profile: Experimentalreproductive effects. Mutation datareported. When heated to decomposition itemits acrid smoke and irritating fumes.

4.4 Formulations/Preparations: Aquasol E (Armour). Capsules (tocopheryl acetate) 100 and 400 IU; drops 50 IU/mL; E-Ferol (Forest). Capsules (tocopheryl acetate) 200 & 400 IU.
Eprolin (Lilly). Capsules (tocopheryl acetate) 100 IU.
Vitamin E: Capsules (50, 100, 200, 400, 500, 600, 800, and 1000 IU), Solution (200 units/ml in 10 mL containers), Drops (10 IU/drop in 15 mL containers), Tablets (chewable) (100, 200, 400, 500, 800, and 1000 units), Wafers (400 IU). Tocopherol: Capsules (100, 200, 400, and 1000 IU). Tocopheryl: Capsules (100, 200, and 400 IU), Aquasol E (USV) capsules (30, 100, and 400 IU), Drops (50 IU/mL), Elixer (33.3 IU/5 mL (alcohol 25%)). E Prolin: Capsules(50 and 100 mg). Viterra E: Capsules (100, 200, 400, and 600 IU).
Oral capsules: 100 units; 200 units E-Vitamin Succinate (as d-alpha-tocopheryl acid succinate), Forest; 400 mg E-Vitamin Succinate (as d-alpha-tocopheryl acid succinate), Forest; Vita-Plus E (as d-alpha-tocopheryl acetate), Scot-Tussin; 600, 1000 units
Capsules, water miscible: 100 unit Aquasol E (as d-alpha-tocopheryl acetate; with parabens),
Oil solution water miscible: 50 units/mL Aquasol E Drops (as d-alpha-tocopheryl acetate; with propylene glycol), Astra
Tablets 100, 200 units; 400 units Pheryl E (as d-alpha- tocopheryl acid succinate) Miller; 500, 600, 1000 units
Tablets Chewable 100, 200, 400 units
Vitamin E is also commercially available in combination with other vitamins, minerals, protein supplements, and infant formulas.

4.5 WGK Germany: 1

4.5 RTECS: DJ2900000

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

View all

6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Mass spectrum (electron ionization)

7. Synthesis Route

59-02-9Total: 103 Synthesis Route

54-28-4 36 Suppliers

59-02-9 237 Suppliers

Literatures:
Eastman Kodak Co. Patent: US2519863 , 1949 ;
Yield: null

58-95-7 150 Suppliers

59-02-9 237 Suppliers

Literatures:
PENWEST PHARMACEUTICALS CO.; PAISLEY, Steven, D.; LEPREE, Jason, M.; HAWI, Amale; ECKHOFF, Michael Patent: WO2011/112679 A1, 2011 ; Location in patent: Page/Page column 23-25 ;
Yield: null

58-95-7 150 Suppliers

64-19-7 144 Suppliers

59-02-9 237 Suppliers

Literatures:
Zahalka; Dutton; O'Doherty; Smart; Foster; Burton; Ingold Journal of the American Chemical Society, 1991 , vol. 113, # 7 p. 2797 - 2799
Yield: null

View all

8. Precursor and Product

precursor:

527-18-4

32466-45-8

74515-24-5

59965-21-8

16698-35-4

82299-58-9

150-86-7

7559-04-8

874-66-8

2385-77-5

54-28-4

505-32-8

6991-51-1

96480-20-5

119-13-1

16825-16-4

14745-36-9

511-72-8

84071-97-6

527-17-3

58-95-7

700-13-0

82299-59-0

View all

product :

527-18-4

23531-69-3

592-41-6

766-39-2

697-82-5

7559-04-8

113348-75-7

54-28-4

1707-75-1

489-01-0

2896-55-1

121250-09-7

128359-83-1

6257-38-1

14745-36-9

1604-73-5

64-19-7

527-17-3

58-95-7

4345-03-3

212852-38-5

View all

9. Other Information

9.0 Merck: 14,9495

9.1 BRN: 4712525

9.2 Chemical Properties: light yellow liquid

9.3 Chemical Properties: VITAMIN E is sometimes referred to as the antisterility vitamin, factor X (an earlier designation), chemically vitamin E is alphatocopherol. Active analogues and related compounds include: dl-α-Tocopherol; 1-α-tocopherol; esters (succinate, acetate, phosphate), and β, ζ 1, ζ 2- tocopherols. The principal physiological forms are D-a-tocopherol, tocopheronolactone, and their phosphate esters.

9.4 Originator: Doppelherz,Queisser Pharma,Germany

9.5 Uses: vitamin E, antioxidant

9.6 Uses: α-Tocopherol is the most bioactive of the naturally occurring forms of Vitamin E. Richest sources are green vegetables, grains, and oils, particularly palm, safflower and sunflower oils.

9.7 Uses: Use in insect cell culture applications as an antioxidant.

10. Computational chemical data

Molecular Weight: 430.7061g/mol
Molecular Formula: C₂₉H₅₀O₂
Compound Is Canonicalized: True
XLogP3-AA: 10.7
Exact Mass: 430.381080833
Monoisotopic Mass: 430.381080833
Complexity: 503
Rotatable Bond Count: 12
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 29.5
Heavy Atom Count: 31
Defined Atom Stereocenter Count: 3
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAACAAADUSAmAACBoAABgCAAgBAAAACCAAgIAAAiAAECIgMJiKGMBqCeCCkwBEIuAfAwPAOwQADAAAYAACCAAYAADAAAAAAAAAAAA==

11. Recommended Suppliers

Global305SuppliersView all >>

Wuhan Pharmchem Co., LTD. Diamond member

2YRS

Products:Pharma &Food Intermediates Water Treatment Chemicals Industrial Specialties Fine Chemicals
Tel:86-27-85835203
Email:steven@cspharmchem.com

Vitamin E 40% Powder - (Feed Grade)

Purity:99%Packing: 200kg/bag FOB
Price: 30 USD/kg
Time: 2023/05/30

Inquire

Hebei Fanggan New Material Technology Co., LTD Diamond member

1YR

Products:chemicals
Tel:0311-18503114-031178503114
Email:andy@rilonchem.com

CAS 59-02-9, Vitamin E,high purity ，99%

Purity:99%Packing: 200kg/bag FOB
Price: 50 USD/kg
Time: 2023/05/30

Inquire

Hebei Chengcai Biotechnology Co., LTD Diamond member

1YR

Products:We are engaged in the development, marketing and sales of apis, intermediates, natural products (extracts), fine chemicals, food additives, agricultural chemicals and other products.
Tel:0086-0319-19131200228
Email:17610795226@chengcaibio.com

DL-alpha-Tocopherol