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Molecule
3-Chloro-2-Butanone
CAS: 4091-39-8 · C4H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4091-39-8
- Molecular Formula
- C4H7ClO
- Molecular Mass
- 106.55 g/mol
Identifiers
CAS Registry Number
4091-39-8
SMILES
CC(=O)C(C)Cl
InChI Key
OIMRLHCSLQUXLL-UHFFFAOYSA-N
InChI
InChI=1S/C4H7ClO/c1-3(5)4(2)6/h3H,1-2H3
Names and Synonyms
- 3-Chloro-2-Butanone Synonym
- 2-Butanone, 3-chloro- Synonym
- 3-Chloro-2-butanone Synonym
- 3-Chlorobutanone Synonym
- 1-Chloroethyl methyl ketone Synonym
- 2-Chloro-3-butanone Synonym
- (±)-3-Chloro-2-butanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.55 g/mol | CAS Common Chemistry |
| 106.552 g/mol | RDKit | |
| 106.549 g/mol | chempirical lib | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.063 g/cm3 @ 12 °C | CAS Common Chemistry | |
| Boiling Point | 115 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)C(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7ClO/c1-3(5)4(2)6/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OIMRLHCSLQUXLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-111 °C @ Solvent: Chloroform, Diethyl ether, Ligroine | CAS Common Chemistry |
| Name | 3-Chloro-2-butanone | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.2026999999999999 | RDKit |
| 1.2027 | RDKit | |
| Molar Refractivity | 25.99599999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 106.018542524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 106.55 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7ClO.
