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Cholesteryl Palmitate
CAS: 601-34-3 | C43H76O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
601-34-3
Molecular Formula:
C43H76O2
Molecular Mass:
625.08 g/mol
Names and Synonyms:
Cholesteryl Palmitate
Cholest-5-en-3-ol (3β)-, 3-hexadecanoate
Cholesterol, palmitate
Cholest-5-en-3-ol (3β)-, hexadecanoate
Palmitic acid, cholesteryl ester
Cholesteryl palmitate
Cholesteryl hexadecanoate
Hexadecanoic acid cholesteryl ester
NSC 59692
Cholest-5-en-3β-ol stearate
5-Cholesten-3β-ol stearate
Cholesterol hexadecanoate
CE(16:0)
Identifiers:
SMILES:
CCCCCCCCCCCCCCCC(=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/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
Key Properties
Melting Point
79 °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 | 625.08 g/mol | CAS Common Chemistry |
| 625.0790000000001 g/mol | RDKit | |
| 624.584531672 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BBJQPKLGPMQWBU-JADYGXMDSA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | Cholesteryl palmitate | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 13.420899999999975 | RDKit |
| Molar Refractivity | 193.23799999999926 | RDKit |
