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3,5-Didodecyl 1,4-Dihydro-2,6-Dimethyl-3,5-Pyridinedicarboxylate
CAS: 36265-41-5 | C33H59NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36265-41-5
Molecular Formula:
C33H59NO4
Molecular Mass:
533.84 g/mol
Names and Synonyms:
3,5-Didodecyl 1,4-Dihydro-2,6-Dimethyl-3,5-Pyridinedicarboxylate
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-, 3,5-didodecyl ester
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-, didodecyl ester
3,5-Didodecyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
Dilauryl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
Didodecyl 1,4-dihydro-2,6-dimethylpyridine-3,5-dicarboxylate
2,6-Dimethyl-3,5-didodecyloxycarbonyl-1,4-dihydropyridine
2,6-Dimethyl-3,5-dilauryloxycarbonyl-1,4-dihydropyridine
Stavinor D 507
Identifiers:
SMILES:
CCCCCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCCCCC)C1
InChI:
InChI=1S/C33H59NO4/c1-5-7-9-11-13-15-17-19-21-23-25-37-32(35)30-27-31(29(4)34-28(30)3)33(36)38-26-24-22-20-18-16-14-12-10-8-6-2/h34H,5-27H2,1-4H3
Key Properties
Melting Point
93-94 °C @ Solvent: Ethanol
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 | 533.84 g/mol | CAS Common Chemistry |
| 533.8380000000004 g/mol | RDKit | |
| 533.4444093679999 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCCCCCCCCC)C1=C(NC(=C(C(=O)OCCCCCCCCCCCC)C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C33H59NO4/c1-5-7-9-11-13-15-17-19-21-23-25-37-32(35)30-27-31(29(4)34-28(30)3)33(36)38-26-24-22-20-18-16-14-12-10-8-6-2/h34H,5-27H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VEUDMQNHACTHAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3,5-Didodecyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 24 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 64.63 Ų | RDKit |
| LogP | 9.455900000000002 | RDKit |
| Molar Refractivity | 158.7586999999997 | RDKit |
