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Molecule
Cholesteryl Benzoate
CAS: 604-32-0 · C34H50O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 604-32-0
- Molecular Formula
- C34H50O2
- Molecular Mass
- 490.77 g/mol
Identifiers
CAS Registry Number
604-32-0
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
UVZUFUGNHDDLRQ-LLHZKFLPSA-N
InChI
InChI=1S/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3/t24-,27+,28+,29-,30+,31+,33+,34-/m1/s1
Names and Synonyms
- Cholesteryl Benzoate Synonym
- Cholest-5-en-3-ol (3β)-, 3-benzoate Synonym
- Cholesterol, benzoate Synonym
- Cholest-5-en-3-ol (3β)-, benzoate Synonym
- Cholesteryl benzoate Synonym
- 3β-(Benzoyloxy)cholest-5-ene Synonym
- Cholest-5-en-3β-yl benzoate Synonym
- Cholesterol 3β-benzoate Synonym
- Cholest-5-en-3β-ol benzoate Synonym
- Benzoate cholesterol Synonym
- Benzoic acid, cholesteryl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 490.77 g/mol | CAS Common Chemistry |
| 490.77200000000033 g/mol | RDKit | |
| 490.772 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.231 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cholesteryl_benzoate | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3/t24-,27+,28+,29-,30+,31+,33+,34-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UVZUFUGNHDDLRQ-LLHZKFLPSA-N | CAS Common Chemistry |
| Melting Point | 141 °C | CAS Common Chemistry |
| Name | Cholesteryl benzoate | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 9.253400000000001 | RDKit |
| 9.2534 | RDKit | |
| 9.97 | chempirical lib | |
| Molar Refractivity | 148.69149999999982 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7353 | RDKit |
| 0.74 | chempirical lib | |
| Exact Mass | 490.38108084 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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140
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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 = 490.77 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
