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Molecule
Methyl Tridecanoate
CAS: 1731-88-0 · C14H28O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1731-88-0
- Molecular Formula
- C14H28O2
- Molecular Mass
- 228.38 g/mol
Identifiers
CAS Registry Number
1731-88-0
SMILES
CCCCCCCCCCCCC(=O)OC
InChI Key
JNDDPBOKWCBQSM-UHFFFAOYSA-N
InChI
InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3
Names and Synonyms
- Methyl Tridecanoate Synonym
- Tridecanoic acid, methyl ester Synonym
- Methyl n-tridecanoate Synonym
- Methyl tridecanoate Synonym
- NSC 163375 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.38 g/mol | CAS Common Chemistry |
| 228.37599999999995 g/mol | RDKit | |
| 228.376 g/mol | RDKit | |
| Boiling Point | 92 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JNDDPBOKWCBQSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 6.5 °C | CAS Common Chemistry |
| Name | Methyl tridecanoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.470400000000004 | RDKit |
| 4.4704 | RDKit | |
| 4.83 | chempirical lib | |
| Molar Refractivity | 68.47700000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9286 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 228.208930136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 228.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H28O2.
