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Molecule
Cholesteryl Behenate
CAS: 61510-09-6 · C49H88O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61510-09-6
- Molecular Formula
- C49H88O2
- Molecular Mass
- 709.24 g/mol
Identifiers
CAS Registry Number
61510-09-6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
InChI Key
WBOQXYUYHINMOC-FTAWAYKBSA-N
InChI
InChI=1S/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
Names and Synonyms
- Cholesteryl Behenate Common Name
- Cholest-5-en-3-ol (3β)-, 3-docosanoate Synonym
- Cholest-5-en-3-ol (3β)-, docosanoate Synonym
- Cholesterol, docosanoate Synonym
- Cholesteryl behenate Synonym
- Cholesteryl docosanoate Synonym
- Cholesterol behenate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 709.24 g/mol | CAS Common Chemistry |
| 709.2409999999999 g/mol | RDKit | |
| 709.241 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WBOQXYUYHINMOC-FTAWAYKBSA-N | CAS Common Chemistry |
| Melting Point | 87.5-88 °C @ Solvent: Diethyl ether, Ethanol | CAS Common Chemistry |
| Name | Cholesteryl behenate | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 26 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 15.76149999999996 | RDKit |
| 15.7615 | RDKit | |
| 17.14 | chempirical lib | |
| Molar Refractivity | 220.93999999999892 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9388 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 708.6784320559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 709.24 g/mol. Edit any field — others recompute live.
