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Molecule
Cholesteryl Valerate
CAS: 7726-03-6 · C32H54O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7726-03-6
- Molecular Formula
- C32H54O2
- Molecular Mass
- 470.78 g/mol
Identifiers
CAS Registry Number
7726-03-6
SMILES
CCCCC(=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
RWTQCZGAMKTBRV-PTHRTHQKSA-N
InChI
InChI=1S/C32H54O2/c1-7-8-12-30(33)34-25-17-19-31(5)24(21-25)13-14-26-28-16-15-27(23(4)11-9-10-22(2)3)32(28,6)20-18-29(26)31/h13,22-23,25-29H,7-12,14-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1
Names and Synonyms
- Cholesteryl Valerate Synonym
- Cholest-5-en-3-ol (3β)-, 3-pentanoate Synonym
- Cholesterol, valerate Synonym
- Cholest-5-en-3-ol (3β)-, pentanoate Synonym
- Valeric acid, cholesteryl ester Synonym
- Cholesteryl valerate Synonym
- Cholesterol pentanoate Synonym
- Cholesteryl pentanoate Synonym
- Cholesteryl n-valerate Synonym
- Cholest-5-en-3β-ol valerate Synonym
- 5-Cholesten-3β-ol valerate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 470.78 g/mol | CAS Common Chemistry |
| 470.7820000000004 g/mol | RDKit | |
| 470.782 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C32H54O2/c1-7-8-12-30(33)34-25-17-19-31(5)24(21-25)13-14-26-28-16-15-27(23(4)11-9-10-22(2)3)32(28,6)20-18-29(26)31/h13,22-23,25-29H,7-12,14-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RWTQCZGAMKTBRV-PTHRTHQKSA-N | CAS Common Chemistry |
| Melting Point | 90.0 °C | CAS Common Chemistry |
| Name | Cholesteryl valerate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 9.129800000000003 | RDKit |
| 9.1298 | RDKit | |
| Molar Refractivity | 142.45099999999994 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9062 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 470.412380968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 470.78 g/mol. Edit any field — others recompute live.
