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Molecule
1-(2,4-Dichlorophenyl)-1-Pentanone
CAS: 61023-66-3 · C11H12Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61023-66-3
- Molecular Formula
- C11H12Cl2O
- Molecular Mass
- 231.12 g/mol
Identifiers
CAS Registry Number
61023-66-3
SMILES
CCCCC(=O)c1ccc(Cl)cc1Cl
InChI Key
XVWXSWROOLWNCJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H12Cl2O/c1-2-3-4-11(14)9-6-5-8(12)7-10(9)13/h5-7H,2-4H2,1H3
Names and Synonyms
- 1-(2,4-Dichlorophenyl)-1-Pentanone Systematic Name
- 1-Pentanone, 1-(2,4-dichlorophenyl)- Synonym
- 1-(2,4-Dichlorophenyl)-1-pentanone Synonym
- 2,4-Dichlorovalerophenone Synonym
- Butyl 2,4-dichlorophenyl ketone Synonym
- 2′,4′-Dichlorovalerophenone Synonym
- 1-(2,4-Dichlorophenyl)pentan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.12 g/mol | CAS Common Chemistry |
| 231.12199999999999 g/mol | RDKit | |
| 231.122 g/mol | RDKit | |
| 231.116 g/mol | chempirical lib | |
| 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 |
| 4.3663 | RDKit | |
| Molar Refractivity | 60.31750000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 230.026520364 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 231.12 g/mol. Edit any field — others recompute live.
