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Molecule
Cholesteryl Caproate
CAS: 1062-96-0 · C33H56O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1062-96-0
- Molecular Formula
- C33H56O2
- Molecular Mass
- 484.81 g/mol
Identifiers
CAS Registry Number
1062-96-0
SMILES
CCCCCC(=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
FPBODWXATDKICU-FLFWOSPYSA-N
InChI
InChI=1S/C33H56O2/c1-7-8-9-13-31(34)35-26-18-20-32(5)25(22-26)14-15-27-29-17-16-28(24(4)12-10-11-23(2)3)33(29,6)21-19-30(27)32/h14,23-24,26-30H,7-13,15-22H2,1-6H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1
Names and Synonyms
- Cholesteryl Caproate Synonym
- Cholest-5-en-3-ol (3β)-, hexanoate Synonym
- Cholesterol, hexanoate Synonym
- Hexanoic acid, cholesteryl ester Synonym
- Cholesteryl caproate Synonym
- Cholesterol caproate Synonym
- Cholesteryl hexanoate Synonym
- 3β-(Caproyloxy)cholest-5-ene Synonym
- Cholest-5-en-3β-ol caproate Synonym
- 5-Cholesten-3β-ol caproate Synonym
- 3-(Hexanoyloxy)cholest-5-ene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 484.81 g/mol | CAS Common Chemistry |
| 484.8090000000004 g/mol | RDKit | |
| 484.809 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C33H56O2/c1-7-8-9-13-31(34)35-26-18-20-32(5)25(22-26)14-15-27-29-17-16-28(24(4)12-10-11-23(2)3)33(29,6)21-19-30(27)32/h14,23-24,26-30H,7-13,15-22H2,1-6H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FPBODWXATDKICU-FLFWOSPYSA-N | CAS Common Chemistry |
| Melting Point | 98-99 °C | CAS Common Chemistry |
| Name | Cholesteryl caproate | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 9.5199 | RDKit |
| Molar Refractivity | 147.06799999999984 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 484.428031032 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 = 484.81 g/mol. Edit any field — others recompute live.
