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Molecule
Tocofersolan
CAS: 9002-96-4 · C35H58O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 9002-96-4
- Molecular Formula
- C35H58O6
- Molecular Mass
- 574.84 g/mol
Identifiers
CAS Registry Number
9002-96-4
SMILES
Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)OCCO)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChI Key
AOBORMOPSGHCAX-UHFFFAOYSA-N
InChI
InChI=1S/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3
Names and Synonyms
- Tocofersolan Synonym
- Poly(oxy-1,2-ethanediyl), α-[4-[[(2R)-3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl]oxy]-1,4-dioxobutyl]-ω-hydroxy- Synonym
- Poly(oxy-1,2-ethanediyl), α-[4-[[3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl]oxy]-1,4-dioxobutyl]-ω-hydroxy-, [2R-[2R*(4R*,8R*)]]- Synonym
- Mono[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanyl] succinate, polyoxyethylene ether Synonym
- Tocofersolan Synonym
- D-α-Tocopherol polyethylene glycol 1000 succinate Synonym
- TPGS Synonym
- D 1T Synonym
- α-Tocopherol polyethylene glycol succinate Synonym
- d-α-Tocopheryl poly(ethylene glycol) 1000 succinate Synonym
- Tocophersolan Synonym
- α-Tocopheryl polyethylene glycol succinate Synonym
- D-α-Tocopheryl polyethylene glycol succinate Synonym
- d-α-Tocopheryl polyethylene glycol succinate Synonym
- Vitamin E-TPGS Synonym
- Eastman Vitamin ETPGS Synonym
- VE-TPGS 1000 Synonym
- VitE-TPGS Synonym
- Speziol TPGS Pharma Synonym
- Kolliphor TPGS Synonym
- D-α-Tocopherol acid polyethylene glycol 1000 succinate Synonym
- TPGS 1000 Synonym
- TPGS 400-1000 Synonym
- TPGS 1500 Synonym
- Polyethylene glycol vitamin E succinate Synonym
- Ethoxylated vitamin E succinate Synonym
- d-α-Tocopheryl polyethylene glycol succinate Synonym
- Vedrop Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 574.84 g/mol | CAS Common Chemistry |
| 574.8430000000004 g/mol | RDKit | |
| 574.843 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tocofersolan | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C)CCC(=O)OCCO | CAS Common Chemistry |
| InChI | InChI=1S/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AOBORMOPSGHCAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Tocopheryl polyethylene glycol succinate | CAS Common Chemistry |
| Tocofersolan | CAS Common Chemistry | |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.06000000000002 Ų | RDKit |
| 82.06 Ų | RDKit | |
| LogP | 8.355760000000007 | RDKit |
| 8.3558 | RDKit | |
| Molar Refractivity | 165.6397999999996 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7714 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 574.423339576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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
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MW = 574.84 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C35H58O6.
