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Molecule
Ethyl Heptadecanoate
CAS: 14010-23-2 · C19H38O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14010-23-2
- Molecular Formula
- C19H38O2
- Molecular Mass
- 298.51 g/mol
Identifiers
CAS Registry Number
14010-23-2
SMILES
CCCCCCCCCCCCCCCCC(=O)OCC
InChI Key
KNXMUFRWYNVISA-UHFFFAOYSA-N
InChI
InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-4-2/h3-18H2,1-2H3
Names and Synonyms
- Ethyl Heptadecanoate Synonym
- Heptadecanoic acid, ethyl ester Synonym
- Ethyl heptadecanoate Synonym
- Ethyl n-heptadecanoate Synonym
- Ethyl margarate Synonym
- NSC 137831 Synonym
- Margaric acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.51 g/mol | CAS Common Chemistry |
| 298.51099999999997 g/mol | RDKit | |
| 298.511 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-4-2/h3-18H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KNXMUFRWYNVISA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28 °C | CAS Common Chemistry |
| Name | Ethyl heptadecanoate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 6.420900000000007 | RDKit |
| 6.4209 | RDKit | |
| 6.78 | chempirical lib | |
| Molar Refractivity | 91.56200000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9474 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 298.287180456 g/mol | RDKit |
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
100
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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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MW = 298.51 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H38O2.
