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Molecule
Cholesteryl Propionate
CAS: 633-31-8 · C30H50O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 633-31-8
- Molecular Formula
- C30H50O2
- Molecular Mass
- 442.73 g/mol
Identifiers
CAS Registry Number
633-31-8
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 Key
CCORPVHYPHHRKB-NXUCFJMCSA-N
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
Names and Synonyms
- Cholesteryl Propionate Common Name
- Cholest-5-en-3-ol (3β)-, 3-propanoate Synonym
- Cholesterol, propionate Synonym
- Cholest-5-en-3-ol (3β)-, propanoate Synonym
- Cholesteryl propionate Synonym
- 3β-(Propionyloxy)cholest-5-ene Synonym
- Cholesterol n-propionate Synonym
- Cholesteryl propanoate Synonym
- NSC 226871 Synonym
- Cholest-5-en-3β-ol propionate Synonym
- 5-Cholesten-3β-ol propionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 442.73 g/mol | CAS Common Chemistry |
| 442.72800000000035 g/mol | RDKit | |
| 442.728 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 |
| 8.3496 | RDKit | |
| Molar Refractivity | 133.21700000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 442.38108084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 442.73 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C30H50O2.
