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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 Weight:
68.07499999999999 g/mol
Names and Synonyms:
3-Butyn-2-One
Common Name
Acetylethyne
Synonym
1-Butyn-3-one
Synonym
Acetylacetylene
Synonym
Ethynyl methyl ketone
Synonym
Methyl ethynyl ketone
Synonym
3-Butyn-2-one
Synonym
Identifiers:
SMILES:
C#CC(C)=O
InChI:
InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 68.07 g/mol | Legacy Database |
| density | 0.88 g/cm³ | Legacy Database |
| cas-boiling-point | 84 °C None | Legacy Database |
| cas-canonical-smile | O=C(C#C)C None | Legacy Database |
| cas-density | 0.8796 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XRGPFNGLRSIPSA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Butyn-2-one None | Legacy Database |
| LogP | 0.2086 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 68.07499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 68.026214748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.513999999999996 | RDKit |