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1-(2,4-Dichlorophenyl)-1-Pentanone
CAS: 61023-66-3 | C11H12Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61023-66-3
Molecular Formula:
C11H12Cl2O
Molecular Mass:
231.12 g/mol
Names and Synonyms:
1-(2,4-Dichlorophenyl)-1-Pentanone
1-Pentanone, 1-(2,4-dichlorophenyl)-
1-(2,4-Dichlorophenyl)-1-pentanone
2,4-Dichlorovalerophenone
Butyl 2,4-dichlorophenyl ketone
2′,4′-Dichlorovalerophenone
1-(2,4-Dichlorophenyl)pentan-1-one
Identifiers:
SMILES:
CCCCC(=O)c1ccc(Cl)cc1Cl
InChI:
InChI=1S/C11H12Cl2O/c1-2-3-4-11(14)9-6-5-8(12)7-10(9)13/h5-7H,2-4H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.12 g/mol | CAS Common Chemistry |
| 231.12199999999999 g/mol | RDKit | |
| 230.026520364 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1Cl)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H12Cl2O/c1-2-3-4-11(14)9-6-5-8(12)7-10(9)13/h5-7H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XVWXSWROOLWNCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2,4-Dichlorophenyl)-1-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.3663000000000025 | RDKit |
| Molar Refractivity | 60.31750000000003 | RDKit |
