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Octadecyl Acetate
CAS: 822-23-1 | C20H40O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
822-23-1
Molecular Formula:
C20H40O2
Molecular Mass:
312.54 g/mol
Names and Synonyms:
Octadecyl Acetate
Acetic acid, octadecyl ester
1-Octadecanol acetate
Octadecyl acetate
Stearyl acetate
1-Octadecyl acetate
n-Octadecyl acetate
NSC 5546
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCOC(C)=O
InChI:
InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h3-19H2,1-2H3
Key Properties
Boiling Point
172.4 °C @ Press: 1.5 Torr
CAS Common Chemistry
Melting Point
34.5 °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 | 312.54 g/mol | CAS Common Chemistry |
| 312.53799999999995 g/mol | RDKit | |
| 312.30283052 g/mol | RDKit | |
| Boiling Point | 172.4 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCCCCCCCCCCCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h3-19H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OIZXRZCQJDXPFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34.5 °C | CAS Common Chemistry |
| Name | Octadecyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 6.811000000000008 | RDKit |
| Molar Refractivity | 96.17900000000009 | RDKit |
