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Diacetylene
CAS: 460-12-8 | C4H2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
460-12-8
Molecular Formula:
C4H2
Molecular Weight:
50.059999999999995 g/mol
Names and Synonyms:
Diacetylene
Common Name
Diacetylene
Synonym
Biethynyl
Synonym
Biacetylene
Synonym
Butadiyne
Synonym
1,3-Butadiyne
Synonym
Identifiers:
SMILES:
C#CC#C
InChI:
InChI=1S/C4H2/c1-3-4-2/h1-2H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 50.06 g/mol | Legacy Database |
| density | 0.74 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Diacetylene None | Legacy Database |
| cas-boiling-point | 10.3 °C None | Legacy Database |
| cas-canonical-smile | C#CC#C None | Legacy Database |
| cas-density | 0.7364 g/cm3 @ Temp: 0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H2/c1-3-4-2/h1-2H None | Legacy Database |
| cas-inchi-key | InChIKey=LLCSWKVOHICRDD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -36.4 °C None | Legacy Database |
| cas-name | 1,3-Butadiyne None | Legacy Database |
| wikipedia-name | Diacetylene None | Legacy Database |
| LogP | 0.2528 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 50.059999999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 50.015650064 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 | 17.665999999999997 | RDKit |