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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 Weight:
430.7170000000003 g/mol
Names and Synonyms:
Α-Tocopherol
Common Name
(R)-2,5,7,8-Tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-ol
Synonym
3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-(2R)-2H-1-benzopyran-6-ol
Synonym
Cadvion
Synonym
Copherol F 1300C
Synonym
Covitol F 1370
Synonym
α-Vitamin E
Synonym
Covitol IK 00069
Synonym
Covitol F 1300
Synonym
Natur-E micelle
Synonym
NatAlc
Synonym
E 5-87
Synonym
Biopass E 20
Synonym
Cardi-E
Synonym
Irganox E 201
Synonym
NSC 20812
Synonym
Covitol F 1000-2
Synonym
α-D-Tocopherol
Synonym
EMF 1490
Synonym
Ronotec 2001
Synonym
E 307 (tocopherol)
Synonym
E 307
Synonym
E-Oil 1000
Synonym
d-α-Tocopherol
Synonym
Rhenogran Ronotec 50
Synonym
Tenox GT 1
Synonym
Covitol F 1000
Synonym
(2R,4′R,8′R)-α-Tocopherol
Synonym
D-α-Tocopherol
Synonym
(+)-α-Tocopherol
Synonym
Vitamin Eα
Synonym
(R,R,R)-α-Tocopherol
Synonym
Ilitia
Synonym
Evitaminum
Synonym
Endo E
Synonym
Spavit E
Synonym
Vitayonon
Synonym
Etamican
Synonym
Vitaplex E
Synonym
(all-R)-α-Tocopherol
Synonym
Viteolin
Synonym
Verrol
Synonym
Vascuals
Synonym
5,7,8-Trimethyltocol
Synonym
Tokopharm
Synonym
α-Tocopherol
Synonym
Syntopherol
Synonym
Profecundin
Synonym
Phytogermin
Synonym
Etavit
Synonym
Esorb
Synonym
Epsilan
Synonym
Eprolin S
Synonym
Eprolin
Synonym
Emipherol
Synonym
Denamone
Synonym
Almefrol
Synonym
(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol
Synonym
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, [2R-[2R*(4R*,8R*)]]-
Synonym
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-
Synonym
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 430.7170000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 430.38108084 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 31 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 12 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 8.840260000000002 | RDKit |
| molecular_mass | 430.72 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/%CE%91-Tocopherol None | Legacy Database |
| cas-boiling-point | 210 °C @ Press: 0.1 Torr None | Legacy Database |
| cas-canonical-smile | OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=GVJHHUAWPYXKBD-IEOSBIPESA-N None | Legacy Database |
| cas-melting-point | 2-3 °C None | Legacy Database |
| cas-name | (+)-α-Tocopherol None | Legacy Database |
| wikipedia-name | α-Tocopherol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 134.3908 | RDKit |