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Molecule
Cholesteryl Chloroformate
CAS: 7144-08-3 · C28H45ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7144-08-3
- Molecular Formula
- C28H45ClO2
- Molecular Mass
- 449.12 g/mol
Identifiers
CAS Registry Number
7144-08-3
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Cl)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
QNEPTKZEXBPDLF-JDTILAPWSA-N
InChI
InChI=1S/C28H45ClO2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-26(29)30)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1
Names and Synonyms
- Cholesteryl Chloroformate Synonym
- Cholest-5-en-3-ol (3β)-, 3-(carbonochloridate) Synonym
- Cholesterol, chloroformate Synonym
- Cholest-5-en-3-ol (3β)-, carbonochloridate Synonym
- Formic acid, chloro-, cholesteryl ester Synonym
- Cholesteryl chloroformate Synonym
- (Cholesteryloxy)carbonyl chloride Synonym
- 3-Cholesteryl chloroformate Synonym
- Cholesteryl chlorocarbonate Synonym
- Cholesterol carbonochloridate Synonym
- Cholesterol chlorocarbonate Synonym
- Cholest-5-en-3β-ol chloroformate Synonym
- NSC 59689 Synonym
- 3β-[(Chlorocarbonyl)oxy]-5-cholestene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 449.12 g/mol | CAS Common Chemistry |
| 449.11900000000026 g/mol | RDKit | |
| 449.119 g/mol | RDKit | |
| 449.116 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C28H45ClO2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-26(29)30)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QNEPTKZEXBPDLF-JDTILAPWSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C | CAS Common Chemistry |
| Name | Cholesteryl chloroformate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 8.771800000000002 | RDKit |
| 8.7718 | RDKit | |
| 9.51 | chempirical lib | |
| Molar Refractivity | 129.16800000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8929 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 448.31080836 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 449.12 g/mol. Edit any field — others recompute live.
