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Molecule
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
Identifiers
CAS Registry Number
1120-28-1
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC
InChI Key
QGBRLVONZXHAKJ-UHFFFAOYSA-N
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
Names and Synonyms
- Methyl Eicosanoate Synonym
- Eicosanoic acid, methyl ester Synonym
- Methyl arachate Synonym
- Methyl arachidate Synonym
- Methyl eicosanoate Synonym
- Arachic acid methyl ester Synonym
- Arachidic acid methyl ester Synonym
- n-Eicosanoic acid methyl ester Synonym
- Methyl eicosanate Synonym
- C20:0 FAME Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.57 g/mol | CAS Common Chemistry |
| 326.565 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8633 g/cm3 @ 20 °C | 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 |
| 7.2011 | RDKit | |
| 7.56 | chempirical lib | |
| Molar Refractivity | 100.79600000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9524 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 326.318480584 g/mol | RDKit |
| Boiling Point | 215 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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Quick conversion
MW = 326.57 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H42O2.
