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Molecule
2-Tridecanone
CAS: 593-08-8 · C13H26O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 593-08-8
- Molecular Formula
- C13H26O
- Molecular Mass
- 198.35 g/mol
Identifiers
CAS Registry Number
593-08-8
SMILES
CCCCCCCCCCCC(C)=O
InChI Key
CYIFVRUOHKNECG-UHFFFAOYSA-N
InChI
InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3
Names and Synonyms
- 2-Tridecanone Synonym
- 2-Tridecanone Synonym
- Methyl undecyl ketone Synonym
- Tridecanone-2 Synonym
- NSC 14763 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.35 g/mol | CAS Common Chemistry |
| 198.34999999999997 g/mol | RDKit | |
| Boiling Point | 263 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CYIFVRUOHKNECG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30.5 °C | CAS Common Chemistry |
| Name | 2-Tridecanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.496300000000004 | RDKit |
| 4.4963 | RDKit | |
| 4.73 | chempirical lib | |
| Molar Refractivity | 62.525000000000055 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 198.198365452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 198.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H26O.
