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Molecule
Cholesteryl Laurate
CAS: 1908-11-8 · C39H68O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1908-11-8
- Molecular Formula
- C39H68O2
- Molecular Mass
- 568.97 g/mol
Identifiers
CAS Registry Number
1908-11-8
SMILES
CCCCCCCCCCCC(=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
RMLFYKFCGMSLTB-ZBDFTZOCSA-N
InChI
InChI=1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3/t30-,32+,33+,34-,35+,36+,38+,39-/m1/s1
Names and Synonyms
- Cholesteryl Laurate Common Name
- Cholest-5-en-3-ol (3β)-, 3-dodecanoate Synonym
- Cholesterol, laurate Synonym
- Cholest-5-en-3-ol (3β)-, dodecanoate Synonym
- Lauric acid, cholesteryl ester Synonym
- Cholesteryl laurate Synonym
- Cholesteryl dodecanoate Synonym
- Dodecanoic acid cholesteryl ester Synonym
- NSC 80701 Synonym
- Cholest-5-en-3β-ol laurate Synonym
- 5-Cholesten-3β-ol laurate Synonym
- Cholesterol dodecanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 568.97 g/mol | CAS Common Chemistry |
| 568.9710000000001 g/mol | RDKit | |
| 568.971 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3/t30-,32+,33+,34-,35+,36+,38+,39-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RMLFYKFCGMSLTB-ZBDFTZOCSA-N | CAS Common Chemistry |
| Melting Point | 91-92 °C | CAS Common Chemistry |
| Name | Cholesteryl laurate | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 11.860499999999984 | RDKit |
| 11.8605 | RDKit | |
| Molar Refractivity | 174.7699999999995 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 568.521931416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 568.97 g/mol. Edit any field — others recompute live.
