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1-(4-Chlorophenyl)-4,4-Dimethyl-3-Pentanone
CAS: 66346-01-8 | C13H17ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66346-01-8
Molecular Formula:
C13H17ClO
Molecular Mass:
224.73 g/mol
Names and Synonyms:
1-(4-Chlorophenyl)-4,4-Dimethyl-3-Pentanone
3-Pentanone, 1-(4-chlorophenyl)-4,4-dimethyl-
1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone
Identifiers:
SMILES:
CC(C)(C)C(=O)CCc1ccc(Cl)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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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 |
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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 | 224.73 g/mol | CAS Common Chemistry |
| 224.73100000000002 g/mol | RDKit | |
| 224.096792844 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 64.23500000000004 | RDKit |
