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Molecule
6-Chloro-2-Hexanone
CAS: 10226-30-9 · C6H11ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10226-30-9
- Molecular Formula
- C6H11ClO
- Molecular Mass
- 134.61 g/mol
Identifiers
CAS Registry Number
10226-30-9
SMILES
CC(=O)CCCCCl
InChI Key
CMDIDTNMHQUVPE-UHFFFAOYSA-N
InChI
InChI=1S/C6H11ClO/c1-6(8)4-2-3-5-7/h2-5H2,1H3
Names and Synonyms
- 6-Chloro-2-Hexanone Synonym
- 2-Hexanone, 6-chloro- Synonym
- 6-Chloro-2-hexanone Synonym
- 5-Oxohexyl chloride Synonym
- 1-Chlorohexan-5-one Synonym
- 4-Chlorobutyl methyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.61 g/mol | CAS Common Chemistry |
| 134.606 g/mol | RDKit | |
| 134.603 g/mol | chempirical lib | |
| 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 |
| 1.9845 | RDKit | |
| Molar Refractivity | 35.251999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 134.049842652 g/mol | RDKit |
| Boiling Point | 85-86 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 134.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11ClO.
