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Molecule
Cholesteryl Caprylate
CAS: 1182-42-9 · C35H60O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1182-42-9
- Molecular Formula
- C35H60O2
- Molecular Mass
- 512.86 g/mol
Identifiers
CAS Registry Number
1182-42-9
SMILES
CCCCCCCC(=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
SKLBBRQPVZDTNM-SJTWHRLHSA-N
InChI
InChI=1S/C35H60O2/c1-7-8-9-10-11-15-33(36)37-28-20-22-34(5)27(24-28)16-17-29-31-19-18-30(26(4)14-12-13-25(2)3)35(31,6)23-21-32(29)34/h16,25-26,28-32H,7-15,17-24H2,1-6H3/t26-,28+,29+,30-,31+,32+,34+,35-/m1/s1
Names and Synonyms
- Cholesteryl Caprylate Synonym
- Cholest-5-en-3-ol (3β)-, 3-octanoate Synonym
- Cholesterol, octanoate Synonym
- Cholest-5-en-3-ol (3β)-, octanoate Synonym
- Cholesteryl caprylate Synonym
- Cholesteryl octanoate Synonym
- Cholesterol caprylate Synonym
- 3β-(Octanoyloxy)cholest-5-ene Synonym
- Cholest-5-en-3β-ol caprylate Synonym
- 5-Cholesten-3β-ol caprylate Synonym
- Caprylic acid cholesterol ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 512.86 g/mol | CAS Common Chemistry |
| 512.8630000000004 g/mol | RDKit | |
| 512.863 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C35H60O2/c1-7-8-9-10-11-15-33(36)37-28-20-22-34(5)27(24-28)16-17-29-31-19-18-30(26(4)14-12-13-25(2)3)35(31,6)23-21-32(29)34/h16,25-26,28-32H,7-15,17-24H2,1-6H3/t26-,28+,29+,30-,31+,32+,34+,35-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SKLBBRQPVZDTNM-SJTWHRLHSA-N | CAS Common Chemistry |
| Melting Point | 106.0 °C | CAS Common Chemistry |
| Name | Cholesteryl caprylate | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 10.300099999999995 | RDKit |
| 10.3001 | RDKit | |
| Molar Refractivity | 156.30199999999974 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9143 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 512.45933116 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 |
|---|
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 = 512.86 g/mol. Edit any field — others recompute live.
