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Cholesteryl Heptanoate
CAS: 1182-07-6 | C34H58O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1182-07-6
Molecular Formula:
C34H58O2
Molecular Mass:
498.84 g/mol
Names and Synonyms:
Cholesteryl Heptanoate
Cholest-5-en-3-ol (3β)-, 3-heptanoate
Cholesterol, heptanoate
Cholest-5-en-3-ol (3β)-, heptanoate
Heptanoic acid, cholesteryl ester
Cholesteryl heptanoate
Cholesteryl enanthate
Cholest-5-en-3β-ol heptanoate
5-Cholesten-3β-ol heptanoate
Cholesteryl heptylate
Identifiers:
SMILES:
CCCCCCC(=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:
InChI=1S/C34H58O2/c1-7-8-9-10-14-32(35)36-27-19-21-33(5)26(23-27)15-16-28-30-18-17-29(25(4)13-11-12-24(2)3)34(30,6)22-20-31(28)33/h15,24-25,27-31H,7-14,16-23H2,1-6H3/t25-,27+,28+,29-,30+,31+,33+,34-/m1/s1
Key Properties
Melting Point
111.4-112.2 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 498.84 g/mol | CAS Common Chemistry |
| 498.83600000000047 g/mol | RDKit | |
| 498.443681096 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C34H58O2/c1-7-8-9-10-14-32(35)36-27-19-21-33(5)26(23-27)15-16-28-30-18-17-29(25(4)13-11-12-24(2)3)34(30,6)22-20-31(28)33/h15,24-25,27-31H,7-14,16-23H2,1-6H3/t25-,27+,28+,29-,30+,31+,33+,34-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KXWDMNPRHKRGKB-DYQRUOQXSA-N | CAS Common Chemistry |
| Melting Point | 111.4-112.2 °C | CAS Common Chemistry |
| Name | Cholesteryl heptanoate | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 9.909999999999998 | RDKit |
| Molar Refractivity | 151.6849999999998 | RDKit |
