Back to Search
2-Methyl-2-Pentene
CAS: 625-27-4 | C6H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-27-4
Molecular Formula:
C6H12
Molecular Weight:
84.16199999999999 g/mol
Names and Synonyms:
2-Methyl-2-Pentene
Synonym
2-Pentene, 2-methyl-
Synonym
2-Methyl-2-pentene
Synonym
4-Methyl-3-pentene
Synonym
2-Ethyl-1,1-dimethylethylene
Synonym
2,4-Dimethyl-2-butene
Synonym
1,1-Dimethyl-1-butene
Synonym
NSC 73910
Synonym
Identifiers:
SMILES:
CCC=C(C)C
InChI:
InChI=1S/C6H12/c1-4-5-6(2)3/h5H,4H2,1-3H3
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 | 2.3626000000000005 | RDKit |
| molecular_mass | 84.16 g/mol | Legacy Database |
| density | 0.69 g/cm³ | Legacy Database |
| cas-boiling-point | 67.3 °C None | Legacy Database |
| cas-canonical-smile | C(=C(C)C)CC None | Legacy Database |
| cas-density | 0.69145 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12/c1-4-5-6(2)3/h5H,4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JMMZCWZIJXAGKW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -135 °C None | Legacy Database |
| cas-name | 2-Methyl-2-pentene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.721999999999984 | RDKit |