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Molecule
Ethyl Tridecanoate
CAS: 28267-29-0 · C15H30O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28267-29-0
- Molecular Formula
- C15H30O2
- Molecular Mass
- 242.40 g/mol
Identifiers
CAS Registry Number
28267-29-0
SMILES
CCCCCCCCCCCCC(=O)OCC
InChI Key
QJYYMNOTJXIOBP-UHFFFAOYSA-N
InChI
InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h3-14H2,1-2H3
Names and Synonyms
- Ethyl Tridecanoate Common Name
- Tridecanoic acid, ethyl ester Synonym
- Ethyl tridecanoate Synonym
- Ethyl n-tridecanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.40 g/mol | CAS Common Chemistry |
| 242.40299999999993 g/mol | RDKit | |
| 242.403 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h3-14H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QJYYMNOTJXIOBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl tridecanoate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.8605000000000045 | RDKit |
| 4.8605 | RDKit | |
| 5.22 | chempirical lib | |
| Molar Refractivity | 73.09400000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9333 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 242.2245802 g/mol | RDKit |
| Boiling Point | 133-134 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 242.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H30O2.
