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Butadiene
CAS: 106-99-0 | C4H6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-99-0
Molecular Formula:
C4H6
Molecular Weight:
54.09199999999999 g/mol
Names and Synonyms:
Butadiene
Synonym
1,3-Butadiene
Synonym
Biethylene
Synonym
Bivinyl
Synonym
α,γ-Butadiene
Synonym
Divinyl
Synonym
Erythrene
Synonym
Vinylethylene
Synonym
Butadiene
Synonym
Butadiene-1,3
Synonym
Identifiers:
SMILES:
C=CC=C
InChI:
InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 54.09 g/mol | Legacy Database |
| density | 0.61 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Butadiene None | Legacy Database |
| cas-boiling-point | -4.5 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | C=CC=C None | Legacy Database |
| cas-density | 0.6149 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KAKZBPTYRLMSJV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -108.966 °C None | Legacy Database |
| cas-name | 1,3-Butadiene None | Legacy Database |
| wikipedia-name | Butadiene None | Legacy Database |
| LogP | 1.3584 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 54.09199999999999 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 | 1 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 | 20.393999999999995 | RDKit |