Back to Search
Molecule
Dl-Α-Tocopherol
CAS: 2074-53-5 · C29H50O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2074-53-5
- Molecular Formula
- C29H50O2
- Molecular Mass
- 430.72 g/mol
Identifiers
CAS Registry Number
2074-53-5
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-BFRPKOEANA-N
InChI
InChI=1/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-/s2
Names and Synonyms
- Dl-Α-Tocopherol Synonym
- 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-rel- Synonym
- 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, [2R*(4R*,8R*)]- Synonym
- rel-(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol Synonym
- dl-α-Tocopherol Synonym
- NSC 82623 Synonym
- (±)-2R,4′R,8′R-α-Tocopherol Synonym
- Riken E Acetate 960 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 | |
| Canonical SMILES | OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1/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-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=GVJHHUAWPYXKBD-BFRPKOEANA-N | CAS Common Chemistry |
| Name | dl-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 |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 430.72 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C29H50O2.
