Back to Search
2,3-Dimethyl-1-Butene
CAS: 563-78-0 | C6H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
563-78-0
Molecular Formula:
C6H12
Molecular Weight:
84.16199999999999 g/mol
Names and Synonyms:
2,3-Dimethyl-1-Butene
Synonym
1-Butene, 2,3-dimethyl-
Synonym
2,3-Dimethyl-1-butene
Synonym
2-Isopropylpropene
Synonym
1-Isopropyl-1-methylethylene
Synonym
NSC 73906
Synonym
2,3-Dimethyl-1-butylene
Synonym
Identifiers:
SMILES:
C=C(C)C(C)C
InChI:
InChI=1S/C6H12/c1-5(2)6(3)4/h6H,1H2,2-4H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 84.16199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.093900384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2184999999999997 | RDKit |
| molecular_mass | 84.16 g/mol | Legacy Database |
| density | 0.67 g/cm³ | Legacy Database |
| cas-boiling-point | 55.6 °C None | Legacy Database |
| cas-canonical-smile | C=C(C)C(C)C None | Legacy Database |
| cas-density | 0.6695 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12/c1-5(2)6(3)4/h6H,1H2,2-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OWWIWYDDISJUMY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -157.3 °C None | Legacy Database |
| cas-name | 2,3-Dimethyl-1-butene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.651999999999983 | RDKit |