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Molecule
Hexyl Ketone
CAS: 462-18-0 · C13H26O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 462-18-0
- Molecular Formula
- C13H26O
- Molecular Mass
- 198.35 g/mol
Identifiers
CAS Registry Number
462-18-0
SMILES
CCCCCCC(=O)CCCCCC
InChI Key
ULIAPOFMBCCSPE-UHFFFAOYSA-N
InChI
InChI=1S/C13H26O/c1-3-5-7-9-11-13(14)12-10-8-6-4-2/h3-12H2,1-2H3
Names and Synonyms
- Hexyl Ketone Common Name
- 7-Tridecanone Synonym
- Dihexyl ketone Synonym
- Enanthone Synonym
- Hexyl ketone Synonym
- Di-n-hexyl ketone Synonym
- NSC 77941 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.35 g/mol | CAS Common Chemistry |
| 198.34999999999994 g/mol | RDKit | |
| Boiling Point | 261 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CCCCCC)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H26O/c1-3-5-7-9-11-13(14)12-10-8-6-4-2/h3-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ULIAPOFMBCCSPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33 °C | CAS Common Chemistry |
| Name | Hexyl ketone | 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
7
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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.
