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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
Names and Synonyms:
Hexyl Ketone
7-Tridecanone
Dihexyl ketone
Enanthone
Hexyl ketone
Di-n-hexyl ketone
NSC 77941
Identifiers:
SMILES:
CCCCCCC(=O)CCCCCC
InChI:
InChI=1S/C13H26O/c1-3-5-7-9-11-13(14)12-10-8-6-4-2/h3-12H2,1-2H3
Key Properties
Boiling Point
261 °C
CAS Common Chemistry
Melting Point
33 °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 | 198.35 g/mol | CAS Common Chemistry |
| 198.34999999999994 g/mol | RDKit | |
| 198.198365452 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 |
| Molar Refractivity | 62.525000000000055 | RDKit |
