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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 Mass:
134.61 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
Key Properties
Boiling Point
85-86 °C @ Press: 16 Torr
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 | 134.61 g/mol | CAS Common Chemistry |
| 134.606 g/mol | RDKit | |
| 134.049842652 g/mol | RDKit | |
| Boiling Point | 85-86 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C6H11ClO/c1-6(8)4-2-3-5-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CMDIDTNMHQUVPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Chloro-2-hexanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.9845000000000002 | RDKit |
| Molar Refractivity | 35.251999999999995 | RDKit |
