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Dl-Α-Tocopherol Calcium Succinate
CAS: 14638-18-7 | C33H54CaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14638-18-7
Molecular Formula:
C33H54CaO5
Molecular Mass:
570.87 g/mol
Names and Synonyms:
Dl-Α-Tocopherol Calcium Succinate
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)
Succinic acid, mono[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanyl] ester, calcium salt, (±)-
Butanedioic acid, mono[3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl] ester, calcium salt
6-Chromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, hydrogen succinate, calcium salt, (±)-
dl-α-Tocopherol calcium succinate
Identifiers:
SMILES:
Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.[Ca]
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);
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 | 570.87 g/mol | CAS Common Chemistry |
| 570.8680000000005 g/mol | RDKit | |
| 570.359715808 g/mol | RDKit | |
| 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 |
| LogP | 8.524060000000006 | RDKit |
| Molar Refractivity | 160.98479999999967 | RDKit |
