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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 Mass:
50.06 g/mol
Names and Synonyms:
Diacetylene
1,3-Butadiyne
Butadiyne
Biacetylene
Biethynyl
Diacetylene
Identifiers:
SMILES:
C#CC#C
InChI:
InChI=1S/C4H2/c1-3-4-2/h1-2H
Key Properties
Boiling Point
10.3 °C
CAS Common Chemistry
Melting Point
-36.4 °C
CAS Common Chemistry
Density
0.74 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 50.06 g/mol | CAS Common Chemistry |
| 50.059999999999995 g/mol | RDKit | |
| 50.015650064 g/mol | RDKit | |
| Density | 0.74 g/cm³ | CAS Common Chemistry |
| 0.7364 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diacetylene | CAS Common Chemistry |
| Boiling Point | 10.3 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC#C | CAS Common Chemistry |
| InChI | InChI=1S/C4H2/c1-3-4-2/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=LLCSWKVOHICRDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -36.4 °C | CAS Common Chemistry |
| Name | 1,3-Butadiyne | CAS Common Chemistry |
| Diacetylene | 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 | 0.2528 | RDKit |
| Molar Refractivity | 17.665999999999997 | RDKit |
