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Molecule
1-Chloropinacolone
CAS: 13547-70-1 · C6H11ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13547-70-1
- Molecular Formula
- C6H11ClO
- Molecular Mass
- 134.61 g/mol
Identifiers
CAS Registry Number
13547-70-1
SMILES
CC(C)(C)C(=O)CCl
InChI Key
ULSAJQMHTGKPIY-UHFFFAOYSA-N
InChI
InChI=1S/C6H11ClO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
Names and Synonyms
- 1-Chloropinacolone Synonym
- 2-Butanone, 1-chloro-3,3-dimethyl- Synonym
- 1-Chloro-3,3-dimethyl-2-butanone Synonym
- α-Chloropinacolone Synonym
- Chloromethyl tert-butyl ketone Synonym
- tert-Butyl chloromethyl ketone Synonym
- 1-Chloropinacolone Synonym
- α-Chloropinacolin Synonym
- 3,3-Dimethyl-2-oxobutyl chloride Synonym
- Chloromethyl tert-butyl 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 | |
| Boiling Point | 60.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CCl)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11ClO/c1-6(2,3)5(8)4-7/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ULSAJQMHTGKPIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C @ Solvent: Isopropanol | CAS Common Chemistry |
| Name | 1-Chloropinacolone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.8404 | RDKit |
| Molar Refractivity | 35.181999999999995 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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 = 134.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11ClO.
