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Methyl Eicosanoate
CAS: 1120-28-1 | C21H42O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1120-28-1
Molecular Formula:
C21H42O2
Molecular Mass:
326.57 g/mol
Names and Synonyms:
Methyl Eicosanoate
Eicosanoic acid, methyl ester
Methyl arachate
Methyl arachidate
Methyl eicosanoate
Arachic acid methyl ester
Arachidic acid methyl ester
n-Eicosanoic acid methyl ester
Methyl eicosanate
C20:0 FAME
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCC(=O)OC
InChI:
InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3
Key Properties
Boiling Point
215 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
54.5 °C
CAS Common Chemistry
Density
0.86 g/cm³
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 | 326.57 g/mol | CAS Common Chemistry |
| 326.565 g/mol | RDKit | |
| 326.318480584 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8633 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 215 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QGBRLVONZXHAKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54.5 °C | CAS Common Chemistry |
| Name | Methyl eicosanoate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 7.201100000000008 | RDKit |
| Molar Refractivity | 100.79600000000009 | RDKit |
