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Molecule
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
Identifiers
CAS Registry Number
54-28-4
SMILES
Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2
InChI Key
QUEDXNHFTDJVIY-DQCZWYHMSA-N
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
Names and Synonyms
- Γ-Tocopherol Synonym
- 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)- Synonym
- 6-Chromanol, 2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-, (+)- Synonym
- 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-, [2R-[2R*(4R*,8R*)]]- Synonym
- (2R)-3,4-Dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol Synonym
- d-γ-Tocopherol Synonym
- D-γ-Tocopherol Synonym
- (R,R,R)-γ-Tocopherol Synonym
- (2R,4′R,8′R)-γ-Tocopherol Synonym
- (+)-γ-Tocopherol Synonym
- all-(R)-γ-Tocopherol Synonym
- γ-Tocopherol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.69 g/mol | CAS Common Chemistry |
| 416.6900000000003 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 |
| 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 |
| 8.5318 | RDKit | |
| 9.03 | chempirical lib | |
| Molar Refractivity | 129.65380000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 416.365430776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
External Resources
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MW = 416.69 g/mol. Edit any field — others recompute live.
