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Molecule
1,5-Dichloro-3-Pentanone
CAS: 3592-25-4 · C5H8Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3592-25-4
- Molecular Formula
- C5H8Cl2O
- Molecular Mass
- 155.02 g/mol
Identifiers
CAS Registry Number
3592-25-4
SMILES
O=C(CCCl)CCCl
InChI Key
LYJQMHVYFFZQGY-UHFFFAOYSA-N
InChI
InChI=1S/C5H8Cl2O/c6-3-1-5(8)2-4-7/h1-4H2
Names and Synonyms
- 1,5-Dichloro-3-Pentanone Systematic Name
- 3-Pentanone, 1,5-dichloro- Synonym
- 1,5-Dichloro-3-pentanone Synonym
- Bis(2-chloroethyl) ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.02 g/mol | CAS Common Chemistry |
| 155.024 g/mol | RDKit | |
| 155.018 g/mol | chempirical lib | |
| Canonical SMILES | O=C(CCCl)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H8Cl2O/c6-3-1-5(8)2-4-7/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LYJQMHVYFFZQGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,5-Dichloro-3-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.8133 | RDKit |
| Molar Refractivity | 35.681000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 153.995220236 g/mol | RDKit |
| Boiling Point | 74 °C @ 0.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 155.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8Cl2O.
