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Α-Tocopherol
CAS: 59-02-9 | C29H50O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59-02-9
Molecular Formula:
C29H50O2
Molecular Mass:
430.72 g/mol
Names and Synonyms:
Α-Tocopherol
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-(4,8,12-trimethyltridecyl)-, [2R-[2R*(4R*,8R*)]]-
(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol
Almefrol
Denamone
Emipherol
Eprolin
Eprolin S
Epsilan
Esorb
Etavit
Phytogermin
Profecundin
Syntopherol
α-Tocopherol
Tokopharm
5,7,8-Trimethyltocol
Vascuals
Verrol
Viteolin
(all-R)-α-Tocopherol
Vitaplex E
Etamican
Vitayonon
Spavit E
Endo E
Evitaminum
Ilitia
(R,R,R)-α-Tocopherol
Vitamin Eα
(+)-α-Tocopherol
D-α-Tocopherol
(2R,4′R,8′R)-α-Tocopherol
Covitol F 1000
Tenox GT 1
Rhenogran Ronotec 50
d-α-Tocopherol
E-Oil 1000
E 307
E 307 (tocopherol)
Ronotec 2001
EMF 1490
α-D-Tocopherol
Covitol F 1000-2
NSC 20812
Irganox E 201
Cardi-E
Biopass E 20
E 5-87
NatAlc
Natur-E micelle
Covitol F 1300
Covitol IK 00069
α-Vitamin E
Covitol F 1370
Copherol F 1300C
Cadvion
3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-(2R)-2H-1-benzopyran-6-ol
(R)-2,5,7,8-Tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-ol
Identifiers:
SMILES:
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
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
Key Properties
Boiling Point
210 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
2-3 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.72 g/mol | CAS Common Chemistry |
| 430.7170000000003 g/mol | RDKit | |
| 430.38108084 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/%CE%91-Tocopherol | CAS Common Chemistry |
| Boiling Point | 210 °C @ Press: 0.1 Torr | 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 |
| 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 |
| Molar Refractivity | 134.3908 | RDKit |
