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Cholesteryl 2,4-Dichlorobenzoate
CAS: 32832-01-2 | C34H48Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32832-01-2
Molecular Formula:
C34H48Cl2O2
Molecular Mass:
559.66 g/mol
Names and Synonyms:
Cholesteryl 2,4-Dichlorobenzoate
Cholest-5-en-3-ol (3β)-, 3-(2,4-dichlorobenzoate)
Cholesterol, 2,4-dichlorobenzoate
Cholest-5-en-3-ol (3β)-, 2,4-dichlorobenzoate
Cholesteryl 2,4-dichlorobenzoate
Identifiers:
SMILES:
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccc(Cl)cc5Cl)CC[C@]4(C)[C@H]3CC[C@]12C
InChI:
InChI=1S/C34H48Cl2O2/c1-21(2)7-6-8-22(3)28-13-14-29-26-11-9-23-19-25(38-32(37)27-12-10-24(35)20-31(27)36)15-17-33(23,4)30(26)16-18-34(28,29)5/h9-10,12,20-22,25-26,28-30H,6-8,11,13-19H2,1-5H3/t22-,25+,26+,28-,29+,30+,33+,34-/m1/s1
Key Properties
Melting Point
133.7 °C @ Solvent: Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 559.66 g/mol | CAS Common Chemistry |
| 559.662 g/mol | RDKit | |
| 558.303136136 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C5=CC=C(Cl)C=C5Cl | CAS Common Chemistry |
| InChI | InChI=1S/C34H48Cl2O2/c1-21(2)7-6-8-22(3)28-13-14-29-26-11-9-23-19-25(38-32(37)27-12-10-24(35)20-31(27)36)15-17-33(23,4)30(26)16-18-34(28,29)5/h9-10,12,20-22,25-26,28-30H,6-8,11,13-19H2,1-5H3/t22-,25+,26+,28-,29+,30+,33+,34-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NZZFKZMKJPWVDL-XBGNAKIGSA-N | CAS Common Chemistry |
| Melting Point | 133.7 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Cholesteryl 2,4-dichlorobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 10.560199999999991 | RDKit |
| Molar Refractivity | 158.7114999999997 | RDKit |
