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6-Chloro-2-Hexanone
CAS: 10226-30-9 | C6H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10226-30-9
Molecular Formula:
C6H11ClO
Molecular Weight:
134.606 g/mol
Names and Synonyms:
6-Chloro-2-Hexanone
2-Hexanone, 6-chloro-
6-Chloro-2-hexanone
5-Oxohexyl chloride
1-Chlorohexan-5-one
4-Chlorobutyl methyl ketone
Identifiers:
SMILES:
CC(=O)CCCCCl
InChI:
InChI=1S/C6H11ClO/c1-6(8)4-2-3-5-7/h2-5H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.606 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.049842652 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.9845000000000002 | RDKit |
| molecular_mass | 134.61 g/mol | Legacy Database |
| cas-boiling-point | 85-86 °C @ Press: 16 Torr None | Legacy Database |
| cas-inchi | InChI=1S/C6H11ClO/c1-6(8)4-2-3-5-7/h2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CMDIDTNMHQUVPE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 6-Chloro-2-hexanone None | Legacy Database |
| cas-canonical-smile | O=C(C)CCCCCl None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.251999999999995 | RDKit |
