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Molecule
Vinylacetylene
CAS: 689-97-4 · C4H4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 689-97-4
- Molecular Formula
- C4H4
- Molecular Mass
- 52.08 g/mol
Identifiers
CAS Registry Number
689-97-4
SMILES
C#CC=C
InChI Key
WFYPICNXBKQZGB-UHFFFAOYSA-N
InChI
InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2
Names and Synonyms
- Vinylacetylene Common Name
- 1-Buten-3-yne Synonym
- Vinylacetylene Synonym
- Ethene, ethynyl- Synonym
- Monovinylacetylene Synonym
- 1-Butyn-3-ene Synonym
- 3-Buten-1-yne Synonym
- Butenyne Synonym
- 1-Butenyne Synonym
- 3-Butyn-1-ene Synonym
- Vinylethyne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 52.08 g/mol | CAS Common Chemistry |
| 52.076 g/mol | RDKit | |
| Density | 0.71 g/cm³ | CAS Common Chemistry |
| 0.7095 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Vinylacetylene | CAS Common Chemistry |
| Canonical SMILES | C#CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WFYPICNXBKQZGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 1-Buten-3-yne | CAS Common Chemistry |
| Vinylacetylene | CAS Common Chemistry | |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.8056 | RDKit |
| 0.85 | chempirical lib | |
| Molar Refractivity | 19.029999999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 52.031300128 g/mol | RDKit |
| Boiling Point | 5.1 °C @ 760 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 = 52.08 g/mol; density = 0.710 g/mL. Edit any field — others recompute live.
