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Molecule
5-Chloro-2-Pentanone
CAS: 5891-21-4 · C5H9ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5891-21-4
- Molecular Formula
- C5H9ClO
- Molecular Mass
- 120.58 g/mol
Identifiers
CAS Registry Number
5891-21-4
SMILES
CC(=O)CCCCl
InChI Key
XVRIEWDDMODMGA-UHFFFAOYSA-N
InChI
InChI=1S/C5H9ClO/c1-5(7)3-2-4-6/h2-4H2,1H3
Names and Synonyms
- 5-Chloro-2-Pentanone Systematic Name
- 2-Pentanone, 5-chloro- Synonym
- 5-Chloro-2-pentanone Synonym
- 1-Chloro-4-pentanone Synonym
- 3-Chloropropyl methyl ketone Synonym
- NSC 60210 Synonym
- NSC 8427 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.58 g/mol | CAS Common Chemistry |
| 120.57900000000001 g/mol | RDKit | |
| 120.579 g/mol | RDKit | |
| 120.576 g/mol | chempirical lib | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0571 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H9ClO/c1-5(7)3-2-4-6/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XVRIEWDDMODMGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-2-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.5944 | RDKit |
| Molar Refractivity | 30.634999999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 120.034192588 g/mol | RDKit |
| Boiling Point | 71-72 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 120.58 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9ClO.
