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3-Methyl-1,2-Butadiene
CAS: 598-25-4 | C5H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
598-25-4
Molecular Formula:
C5H8
Molecular Weight:
68.11899999999999 g/mol
Names and Synonyms:
3-Methyl-1,2-Butadiene
Synonym
1,2-Butadiene, 3-methyl-
Synonym
1,1-Dimethylallene
Synonym
3-Methyl-1,2-butadiene
Synonym
2-Methyl-2,3-butadiene
Synonym
1,1-Dimethylallylene
Synonym
3,3-Dimethylallene
Synonym
NSC 74117
Synonym
1,1-Dimethylpropadiene
Synonym
1,1-Dimethyl-1,2-propadiene
Synonym
Identifiers:
SMILES:
C=C=C(C)C
InChI:
InChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 68.11899999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 68.062600256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 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 | 1.7375 | RDKit |
| molecular_mass | 68.12 g/mol | Legacy Database |
| density | 0.69 g/cm³ | Legacy Database |
| cas-boiling-point | 40.83 °C None | Legacy Database |
| cas-canonical-smile | C(=C)=C(C)C None | Legacy Database |
| cas-density | 0.6913 g/cm3 @ Temp: 3.6 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PAKGDPSCXSUALC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -113.6 °C None | Legacy Database |
| cas-name | 3-Methyl-1,2-butadiene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.00099999999999 | RDKit |