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Molecule
Cholesteryl Decanoate
CAS: 1183-04-6 · C37H64O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1183-04-6
- Molecular Formula
- C37H64O2
- Molecular Mass
- 540.92 g/mol
Identifiers
CAS Registry Number
1183-04-6
SMILES
CCCCCCCCCC(=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
LJGMGXXCKVFFIS-IATSNXCDSA-N
InChI
InChI=1S/C37H64O2/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36/h18,27-28,30-34H,7-17,19-26H2,1-6H3/t28-,30+,31+,32-,33+,34+,36+,37-/m1/s1
Names and Synonyms
- Cholesteryl Decanoate Synonym
- Cholest-5-en-3-ol (3β)-, 3-decanoate Synonym
- Cholesterol, decanoate Synonym
- Cholest-5-en-3-ol (3β)-, decanoate Synonym
- Decanoic acid, cholesteryl ester Synonym
- Cholesteryl caprate Synonym
- Cholesterol caprate Synonym
- Cholesteryl decanoate Synonym
- Cholesteryl caprinate Synonym
- Cholesterol n-decylate Synonym
- Cholesteryl n-decylate Synonym
- Cholesteryl decylate Synonym
- 3β-(Decanoyloxy)-5-cholestene Synonym
- Cholesterol 3-decanoate Synonym
- Cholest-5-en-3β-ol caprate Synonym
- 5-Cholesten-3β-ol caprate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 540.92 g/mol | CAS Common Chemistry |
| 540.9170000000004 g/mol | RDKit | |
| 540.917 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C37H64O2/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36/h18,27-28,30-34H,7-17,19-26H2,1-6H3/t28-,30+,31+,32-,33+,34+,36+,37-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LJGMGXXCKVFFIS-IATSNXCDSA-N | CAS Common Chemistry |
| Melting Point | 91.0 °C | CAS Common Chemistry |
| Name | Cholesteryl decanoate | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 11.08029999999999 | RDKit |
| 11.0803 | RDKit | |
| Molar Refractivity | 165.53599999999963 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9189 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 540.490631288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 540.92 g/mol. Edit any field — others recompute live.
