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Molecule
3-Butyn-2-One
CAS: 1423-60-5 · C4H4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1423-60-5
- Molecular Formula
- C4H4O
- Molecular Mass
- 68.07 g/mol
Identifiers
CAS Registry Number
1423-60-5
SMILES
C#CC(C)=O
InChI Key
XRGPFNGLRSIPSA-UHFFFAOYSA-N
InChI
InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3
Names and Synonyms
- 3-Butyn-2-One Systematic Name
- 3-Butyn-2-one Synonym
- Methyl ethynyl ketone Synonym
- Ethynyl methyl ketone Synonym
- Acetylacetylene Synonym
- 1-Butyn-3-one Synonym
- Acetylethyne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | 3-Butyn-2-one | CAS Common Chemistry |
| Molecular Mass | 68.07 g/mol | CAS Common Chemistry |
| 68.07499999999999 g/mol | RDKit | |
| 68.075 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8796 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 84 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C#C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XRGPFNGLRSIPSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.2086 | RDKit |
| Molar Refractivity | 19.513999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 68.026214748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 68.07 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
