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Molecule
1,1-Dichloro-3,3-Dimethyl-2-Butanone
CAS: 22591-21-5 · C6H10Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22591-21-5
- Molecular Formula
- C6H10Cl2O
- Molecular Mass
- 169.05 g/mol
Identifiers
CAS Registry Number
22591-21-5
SMILES
CC(C)(C)C(=O)C(Cl)Cl
InChI Key
UDWZXMQIEHAAQT-UHFFFAOYSA-N
InChI
InChI=1S/C6H10Cl2O/c1-6(2,3)4(9)5(7)8/h5H,1-3H3
Names and Synonyms
- 1,1-Dichloro-3,3-Dimethyl-2-Butanone Systematic Name
- 2-Butanone, 1,1-dichloro-3,3-dimethyl- Synonym
- 1,1-Dichloro-3,3-dimethyl-2-butanone Synonym
- Dichloromethyl tert-butyl ketone Synonym
- α,α-Dichloropinacolin Synonym
- 1,1-Dichloropinacolone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.05 g/mol | CAS Common Chemistry |
| 169.051 g/mol | RDKit | |
| 169.045 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C(Cl)Cl)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10Cl2O/c1-6(2,3)4(9)5(7)8/h5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UDWZXMQIEHAAQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-51 °C | CAS Common Chemistry |
| Name | 1,1-Dichloro-3,3-dimethyl-2-butanone | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.4053000000000004 | RDKit |
| 2.4053 | RDKit | |
| Molar Refractivity | 39.95600000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 168.0108703 g/mol | RDKit |
| Boiling Point | 79-84 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 169.05 g/mol. Edit any field — others recompute live.
