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Molecule
Α-Tocopherol
CAS: 59-02-9 · C29H50O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59-02-9
- Molecular Formula
- C29H50O2
- Molecular Mass
- 430.72 g/mol
Identifiers
CAS Registry Number
59-02-9
SMILES
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChI Key
GVJHHUAWPYXKBD-IEOSBIPESA-N
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
Names and Synonyms
- Α-Tocopherol Common Name
- 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)- Synonym
- 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, [2R-[2R*(4R*,8R*)]]- Synonym
- (2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol Synonym
- Almefrol Synonym
- Denamone Synonym
- Emipherol Synonym
- Eprolin Synonym
- Eprolin S Synonym
- Epsilan Synonym
- Esorb Synonym
- Etavit Synonym
- Phytogermin Synonym
- Profecundin Synonym
- Syntopherol Synonym
- α-Tocopherol Synonym
- Tokopharm Synonym
- 5,7,8-Trimethyltocol Synonym
- Vascuals Synonym
- Verrol Synonym
- Viteolin Synonym
- (all-R)-α-Tocopherol Synonym
- Vitaplex E Synonym
- Etamican Synonym
- Vitayonon Synonym
- Spavit E Synonym
- Endo E Synonym
- Evitaminum Synonym
- Ilitia Synonym
- (R,R,R)-α-Tocopherol Synonym
- Vitamin Eα Synonym
- (+)-α-Tocopherol Synonym
- D-α-Tocopherol Synonym
- (2R,4′R,8′R)-α-Tocopherol Synonym
- Covitol F 1000 Synonym
- Tenox GT 1 Synonym
- Rhenogran Ronotec 50 Synonym
- d-α-Tocopherol Synonym
- E-Oil 1000 Synonym
- E 307 Synonym
- E 307 (tocopherol) Synonym
- Ronotec 2001 Synonym
- EMF 1490 Synonym
- α-D-Tocopherol Synonym
- Covitol F 1000-2 Synonym
- NSC 20812 Synonym
- Irganox E 201 Synonym
- Cardi-E Synonym
- Biopass E 20 Synonym
- E 5-87 Synonym
- NatAlc Synonym
- Natur-E micelle Synonym
- Covitol F 1300 Synonym
- Covitol IK 00069 Synonym
- α-Vitamin E Synonym
- Covitol F 1370 Synonym
- Copherol F 1300C Synonym
- Cadvion Synonym
- 3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-(2R)-2H-1-benzopyran-6-ol Synonym
- (R)-2,5,7,8-Tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.72 g/mol | CAS Common Chemistry |
| 430.7170000000003 g/mol | RDKit | |
| 430.717 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/%CE%91-Tocopherol | CAS Common Chemistry |
| Canonical SMILES | OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=GVJHHUAWPYXKBD-IEOSBIPESA-N | CAS Common Chemistry |
| Melting Point | 2-3 °C | CAS Common Chemistry |
| Name | (+)-α-Tocopherol | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 8.840260000000002 | RDKit |
| 8.8403 | RDKit | |
| 9.42 | chempirical lib | |
| Molar Refractivity | 134.3908 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7931 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 430.38108084 g/mol | RDKit |
| Boiling Point | 210 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 430.72 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C29H50O2.
