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Γ-Tocopherol
CAS: 54-28-4 | C28H48O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54-28-4
Molecular Formula:
C28H48O2
Molecular Mass:
416.69 g/mol
Names and Synonyms:
Γ-Tocopherol
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-
6-Chromanol, 2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-, (+)-
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-, [2R-[2R*(4R*,8R*)]]-
(2R)-3,4-Dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol
d-γ-Tocopherol
D-γ-Tocopherol
(R,R,R)-γ-Tocopherol
(2R,4′R,8′R)-γ-Tocopherol
(+)-γ-Tocopherol
all-(R)-γ-Tocopherol
γ-Tocopherol
Identifiers:
SMILES:
Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2
InChI:
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.69 g/mol | CAS Common Chemistry |
| 416.6900000000003 g/mol | RDKit | |
| 416.365430776 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/%CE%93-Tocopherol | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C2C(OC(C)(CC2)CCCC(C)CCCC(C)CCCC(C)C)=C(C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QUEDXNHFTDJVIY-DQCZWYHMSA-N | CAS Common Chemistry |
| Name | (+)-γ-Tocopherol | CAS Common Chemistry |
| γ-Tocopherol | CAS Common Chemistry | |
| Heavy Atom Count | 30 | 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 | 8.531840000000004 | RDKit |
| Molar Refractivity | 129.65380000000007 | RDKit |
