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Molecule
1-(4-Chlorophenyl)-4,4-Dimethyl-3-Pentanone
CAS: 66346-01-8 · C13H17ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66346-01-8
- Molecular Formula
- C13H17ClO
- Molecular Mass
- 224.73 g/mol
Identifiers
CAS Registry Number
66346-01-8
SMILES
CC(C)(C)C(=O)CCc1ccc(Cl)cc1
InChI Key
ILQGIJDYSLHIOX-UHFFFAOYSA-N
InChI
InChI=1S/C13H17ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-5,7-8H,6,9H2,1-3H3
Names and Synonyms
- 1-(4-Chlorophenyl)-4,4-Dimethyl-3-Pentanone Synonym
- 3-Pentanone, 1-(4-chlorophenyl)-4,4-dimethyl- Synonym
- 1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.73 g/mol | CAS Common Chemistry |
| 224.73100000000002 g/mol | RDKit | |
| 224.731 g/mol | RDKit | |
| 224.728 g/mol | chempirical lib | |
| Canonical SMILES | O=C(CCC1=CC=C(Cl)C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-5,7-8H,6,9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ILQGIJDYSLHIOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.887800000000003 | RDKit |
| 3.8878 | RDKit | |
| 3.98 | chempirical lib | |
| Molar Refractivity | 64.23500000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 224.096792844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| 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 = 224.73 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17ClO.
