Back to Search
Cholesteryl Propionate
CAS: 633-31-8 | C30H50O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
633-31-8
Molecular Formula:
C30H50O2
Molecular Mass:
442.73 g/mol
Names and Synonyms:
Cholesteryl Propionate
Cholest-5-en-3-ol (3β)-, 3-propanoate
Cholesterol, propionate
Cholest-5-en-3-ol (3β)-, propanoate
Cholesteryl propionate
3β-(Propionyloxy)cholest-5-ene
Cholesterol n-propionate
Cholesteryl propanoate
NSC 226871
Cholest-5-en-3β-ol propionate
5-Cholesten-3β-ol propionate
Identifiers:
SMILES:
CCC(=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/C30H50O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21-,23+,24+,25-,26+,27+,29+,30-/m1/s1
Key Properties
Melting Point
113.0 °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 | 442.73 g/mol | CAS Common Chemistry |
| 442.72800000000035 g/mol | RDKit | |
| 442.38108084 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C30H50O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21-,23+,24+,25-,26+,27+,29+,30-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CCORPVHYPHHRKB-NXUCFJMCSA-N | CAS Common Chemistry |
| Melting Point | 113.0 °C | CAS Common Chemistry |
| Name | Cholesteryl propionate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 8.349600000000008 | RDKit |
| Molar Refractivity | 133.21700000000004 | RDKit |
