Back to Search
Rel-(2R)-3,4-Dihydro-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-Trimethyltridecyl]-2H-1-Benzopyran-6-Yl 3-Pyridinecarboxylate
CAS: 51898-34-1 | C35H53NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51898-34-1
Molecular Formula:
C35H53NO3
Molecular Mass:
535.81 g/mol
Names and Synonyms:
Rel-(2R)-3,4-Dihydro-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-Trimethyltridecyl]-2H-1-Benzopyran-6-Yl 3-Pyridinecarboxylate
3-Pyridinecarboxylic acid, (2R)-3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl ester, rel-
3-Pyridinecarboxylic acid, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl ester, [2R*(4R*,8R*)]-(±)-
rel-(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl 3-pyridinecarboxylate
DL-α-Tocopheryl nicotinate
3-Pyridinecarboxylic acid, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl ester, [2R*(4R*,8R*)]-
DL-α-Tocopherol nicotinate
dl-α-Tocopherol nicotinate
D,L-α-Tocopherol nicotinic acid ester
Identifiers:
SMILES:
Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2
InChI:
InChI=1/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/s2
Key Properties
Density
0.96 g/cm³
CAS Common Chemistry
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 | 535.81 g/mol | CAS Common Chemistry |
| 535.8130000000006 g/mol | RDKit | |
| 535.402544556 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9611 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C=3C=NC=CC3 | CAS Common Chemistry |
| InChI | InChI=1/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=MSCCTZZBYHQMQJ-FNXLIPAZNA-N | CAS Common Chemistry |
| Name | rel-(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl 3-pyridinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.42 Ų | RDKit |
| LogP | 9.748859999999997 | RDKit |
| Molar Refractivity | 161.92149999999967 | RDKit |
