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Methyl Tridecanoate
CAS: 1731-88-0 | C14H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1731-88-0
Molecular Formula:
C14H28O2
Molecular Mass:
228.38 g/mol
Names and Synonyms:
Methyl Tridecanoate
Tridecanoic acid, methyl ester
Methyl n-tridecanoate
Methyl tridecanoate
NSC 163375
Identifiers:
SMILES:
CCCCCCCCCCCCC(=O)OC
InChI:
InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3
Key Properties
Boiling Point
92 °C
CAS Common Chemistry
Melting Point
6.5 °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 | 228.38 g/mol | CAS Common Chemistry |
| 228.37599999999995 g/mol | RDKit | |
| 228.208930136 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 |
| Molar Refractivity | 68.47700000000006 | RDKit |
