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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 Weight:
54.092 g/mol
Names and Synonyms:
1,2-Butadiene
Synonym
1,2-Butadiene
Synonym
Allene, methyl-
Synonym
Methylallene
Synonym
1-Methylallene
Synonym
Butadiene-1,2
Synonym
Identifiers:
SMILES:
C=C=CC
InChI:
InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 54.092 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 54.046950192 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3474 | RDKit |
| molecular_mass | 54.09 g/mol | Legacy Database |
| density | 0.68 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,2-Butadiene None | Legacy Database |
| cas-boiling-point | 10.9 °C None | Legacy Database |
| cas-canonical-smile | C(=C)=CC None | Legacy Database |
| cas-density | 0.676 g/cm3 @ Temp: 0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QNRMTGGDHLBXQZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -136.2 °C None | Legacy Database |
| cas-name | 1,2-Butadiene None | Legacy Database |
| wikipedia-name | 1,2-Butadiene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.383999999999997 | RDKit |