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Cholesteryl Nonanoate
CAS: 1182-66-7 | C36H62O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1182-66-7
Molecular Formula:
C36H62O2
Molecular Mass:
526.89 g/mol
Names and Synonyms:
Cholesteryl Nonanoate
Cholest-5-en-3-ol (3β)-, 3-nonanoate
Cholesterol, nonanoate
Cholest-5-en-3-ol (3β)-, nonanoate
Nonanoic acid, cholesteryl ester
Cholesteryl nonanoate
3β-(Nonanoyloxy)cholest-5-ene
Cholesterol pelargonate
Cholesteryl pelargonate
Cholesteryl nonylate
Cholesterin pelargonate
Cholest-5-en-3β-ol nonanoate
5-Cholesten-3β-ol nonanoate
Identifiers:
SMILES:
CCCCCCCCC(=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/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3/t27-,29+,30+,31-,32+,33+,35+,36-/m1/s1
Key Properties
Melting Point
80 °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 | 526.89 g/mol | CAS Common Chemistry |
| 526.8900000000004 g/mol | RDKit | |
| 526.474981224 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cholesteryl_nonanoate | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3/t27-,29+,30+,31-,32+,33+,35+,36-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WCLNGBQPTVENHV-MKQVXYPISA-N | CAS Common Chemistry |
| Melting Point | 80 °C | CAS Common Chemistry |
| Name | Cholesteryl nonanoate | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 10.690199999999994 | RDKit |
| Molar Refractivity | 160.9189999999997 | RDKit |
