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Molecule
1,2-Butadiene
CAS: 590-19-2 · C4H6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 590-19-2
- Molecular Formula
- C4H6
- Molecular Mass
- 54.09 g/mol
Identifiers
CAS Registry Number
590-19-2
SMILES
C=C=CC
InChI Key
QNRMTGGDHLBXQZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3
Names and Synonyms
- 1,2-Butadiene Synonym
- 1,2-Butadiene Synonym
- Allene, methyl- Synonym
- Methylallene Synonym
- 1-Methylallene Synonym
- Butadiene-1,2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 54.09 g/mol | CAS Common Chemistry |
| 54.092 g/mol | RDKit | |
| Density | 0.68 g/cm³ | CAS Common Chemistry |
| 0.676 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2-Butadiene | CAS Common Chemistry |
| Boiling Point | 10.9 °C | CAS Common Chemistry |
| Canonical SMILES | C(=C)=CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QNRMTGGDHLBXQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -136.2 °C | CAS Common Chemistry |
| Name | 1,2-Butadiene | 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 | 1.3474 | RDKit |
| Molar Refractivity | 19.383999999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 54.046950192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 |
|---|
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 = 54.09 g/mol; density = 0.680 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6.
