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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
Names and Synonyms:
Cholesteryl Decanoate
Cholest-5-en-3-ol (3β)-, 3-decanoate
Cholesterol, decanoate
Cholest-5-en-3-ol (3β)-, decanoate
Decanoic acid, cholesteryl ester
Cholesteryl caprate
Cholesterol caprate
Cholesteryl decanoate
Cholesteryl caprinate
Cholesterol n-decylate
Cholesteryl n-decylate
Cholesteryl decylate
3β-(Decanoyloxy)-5-cholestene
Cholesterol 3-decanoate
Cholest-5-en-3β-ol caprate
5-Cholesten-3β-ol caprate
Identifiers:
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:
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
Key Properties
Melting Point
91.0 °C
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 | 540.92 g/mol | CAS Common Chemistry |
| 540.9170000000004 g/mol | RDKit | |
| 540.490631288 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 |
| Molar Refractivity | 165.53599999999963 | RDKit |
