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Molecule
Cholesteryl Nonanoate
CAS: 1182-66-7 · C36H62O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1182-66-7
- Molecular Formula
- C36H62O2
- Molecular Mass
- 526.89 g/mol
Identifiers
CAS Registry Number
1182-66-7
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 Key
WCLNGBQPTVENHV-MKQVXYPISA-N
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
Names and Synonyms
- Cholesteryl Nonanoate Synonym
- Cholest-5-en-3-ol (3β)-, 3-nonanoate Synonym
- Cholesterol, nonanoate Synonym
- Cholest-5-en-3-ol (3β)-, nonanoate Synonym
- Nonanoic acid, cholesteryl ester Synonym
- Cholesteryl nonanoate Synonym
- 3β-(Nonanoyloxy)cholest-5-ene Synonym
- Cholesterol pelargonate Synonym
- Cholesteryl pelargonate Synonym
- Cholesteryl nonylate Synonym
- Cholesterin pelargonate Synonym
- Cholest-5-en-3β-ol nonanoate Synonym
- 5-Cholesten-3β-ol nonanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 526.89 g/mol | CAS Common Chemistry |
| 526.8900000000004 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 |
| 10.6902 | RDKit | |
| Molar Refractivity | 160.9189999999997 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 526.474981224 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 = 526.89 g/mol. Edit any field — others recompute live.
