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Molecule
Dl-Α-Tocopherol Calcium Succinate
CAS: 14638-18-7 · C33H54CaO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14638-18-7
- Molecular Formula
- C33H54CaO5
- Molecular Mass
- 570.87 g/mol
Identifiers
CAS Registry Number
14638-18-7
SMILES
Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.[Ca]
InChI Key
SJHFXYCILGLPJK-UHFFFAOYSA-N
InChI
InChI=1S/C33H54O5.Ca/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35;/h22-24H,9-21H2,1-8H3,(H,34,35);
Names and Synonyms
- Dl-Α-Tocopherol Calcium Succinate Common Name
- Butanedioic acid, 1-[3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl] ester, calcium salt (2:1) Synonym
- Succinic acid, mono[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanyl] ester, calcium salt, (±)- Synonym
- Butanedioic acid, mono[3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl] ester, calcium salt Synonym
- 6-Chromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, hydrogen succinate, calcium salt, (±)- Synonym
- dl-α-Tocopherol calcium succinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 570.87 g/mol | CAS Common Chemistry |
| 570.8680000000005 g/mol | RDKit | |
| 570.868 g/mol | RDKit | |
| 572.884 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)CCC(=O)OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C33H54O5.Ca/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35;/h22-24H,9-21H2,1-8H3,(H,34,35); | CAS Common Chemistry |
| InChI Key | InChIKey=SJHFXYCILGLPJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | dl-α-Tocopherol calcium succinate | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.83000000000001 Ų | RDKit |
| 72.83 Ų | RDKit | |
| LogP | 8.524060000000006 | RDKit |
| 8.5241 | RDKit | |
| Molar Refractivity | 160.98479999999967 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7576 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 570.359715808 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
0 ppm
| 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.
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MW = 570.87 g/mol. Edit any field — others recompute live.
