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Vinylacetylene
CAS: 689-97-4 | C4H4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
689-97-4
Molecular Formula:
C4H4
Molecular Weight:
52.076 g/mol
Names and Synonyms:
Vinylacetylene
Common Name
Vinylethyne
Synonym
3-Butyn-1-ene
Synonym
1-Butenyne
Synonym
Butenyne
Synonym
3-Buten-1-yne
Synonym
1-Butyn-3-ene
Synonym
Monovinylacetylene
Synonym
Ethene, ethynyl-
Synonym
Vinylacetylene
Synonym
1-Buten-3-yne
Synonym
Identifiers:
SMILES:
C#CC=C
InChI:
InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 52.08 g/mol | Legacy Database |
| density | 0.71 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Vinylacetylene None | Legacy Database |
| cas-boiling-point | 5.1 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | C#CC=C None | Legacy Database |
| cas-density | 0.7095 g/cm3 @ Temp: 0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=WFYPICNXBKQZGB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 203 °C @ Solvent: Water None | Legacy Database |
| cas-name | 1-Buten-3-yne None | Legacy Database |
| wikipedia-name | Vinylacetylene None | Legacy Database |
| LogP | 0.8056 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 52.076 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 52.031300128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 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 | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.029999999999998 | RDKit |