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Ethyl Heptadecanoate
CAS: 14010-23-2 | C19H38O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14010-23-2
Molecular Formula:
C19H38O2
Molecular Mass:
298.51 g/mol
Names and Synonyms:
Ethyl Heptadecanoate
Heptadecanoic acid, ethyl ester
Ethyl heptadecanoate
Ethyl n-heptadecanoate
Ethyl margarate
NSC 137831
Margaric acid ethyl ester
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCC(=O)OCC
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
Key Properties
Melting Point
28 °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 | 298.51 g/mol | CAS Common Chemistry |
| 298.51099999999997 g/mol | RDKit | |
| 298.287180456 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 |
| Molar Refractivity | 91.56200000000008 | RDKit |
