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Molecule
Cholesteryl Phenylacetate
CAS: 33998-26-4 · C35H52O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33998-26-4
- Molecular Formula
- C35H52O2
- Molecular Mass
- 504.80 g/mol
Identifiers
CAS Registry Number
33998-26-4
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
JHFRODPXYCPTCM-WASXNZKASA-N
InChI
InChI=1S/C35H52O2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(37-33(36)22-26-12-7-6-8-13-26)18-20-34(27,4)32(29)19-21-35(30,31)5/h6-8,12-14,24-25,28-32H,9-11,15-23H2,1-5H3/t25-,28+,29+,30-,31+,32+,34+,35-/m1/s1
Names and Synonyms
- Cholesteryl Phenylacetate Synonym
- Cholest-5-en-3-ol (3β)-, 3-benzeneacetate Synonym
- Cholest-5-en-3-ol (3β)-, benzeneacetate Synonym
- Cholesterol, phenylacetate Synonym
- Cholesteryl phenylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 504.80 g/mol | CAS Common Chemistry |
| 504.7990000000004 g/mol | RDKit | |
| 504.799 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CC=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C35H52O2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(37-33(36)22-26-12-7-6-8-13-26)18-20-34(27,4)32(29)19-21-35(30,31)5/h6-8,12-14,24-25,28-32H,9-11,15-23H2,1-5H3/t25-,28+,29+,30-,31+,32+,34+,35-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JHFRODPXYCPTCM-WASXNZKASA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C @ Solvent: Ethanol, Diethyl ether | CAS Common Chemistry |
| Name | Cholesteryl phenylacetate | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 9.182300000000001 | RDKit |
| 9.1823 | RDKit | |
| Molar Refractivity | 153.07199999999978 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7429 | RDKit |
| 0.74 | chempirical lib | |
| Exact Mass | 504.396730904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 504.80 g/mol. Edit any field — others recompute live.
