Back to Search
Molecule
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
Identifiers
CAS Registry Number
460-12-8
SMILES
C#CC#C
InChI Key
LLCSWKVOHICRDD-UHFFFAOYSA-N
InChI
InChI=1S/C4H2/c1-3-4-2/h1-2H
Names and Synonyms
- Diacetylene Common Name
- 1,3-Butadiyne Synonym
- Butadiyne Synonym
- Biacetylene Synonym
- Biethynyl Synonym
- Diacetylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 50.06 g/mol | CAS Common Chemistry |
| 50.059999999999995 g/mol | RDKit | |
| Density | 0.74 g/cm³ | CAS Common Chemistry |
| 0.7364 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 50.015650064 g/mol | RDKit |
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
Convert
Quick conversion
MW = 50.06 g/mol; density = 0.740 g/mL. Edit any field — others recompute live.
