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Molecule
3-Methyl-2-Pentene
CAS: 922-61-2 · C6H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 922-61-2
- Molecular Formula
- C6H12
- Molecular Mass
- 84.16 g/mol
Identifiers
CAS Registry Number
922-61-2
SMILES
CC=C(C)CC
InChI Key
BEQGRRJLJLVQAQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3
Names and Synonyms
- 3-Methyl-2-Pentene Synonym
- 2-Pentene, 3-methyl- Synonym
- 3-Methyl-2-pentene Synonym
- 1,2,3-Trimethylpropene Synonym
- 2-Ethyl-2-butene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.16 g/mol | CAS Common Chemistry |
| 84.16199999999999 g/mol | RDKit | |
| 84.162 g/mol | RDKit | |
| Density | 0.72 g/cm³ | CAS Common Chemistry |
| 0.7158 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 69 °C | CAS Common Chemistry |
| Canonical SMILES | C(=C(C)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BEQGRRJLJLVQAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-2-pentene | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.3626000000000005 | RDKit |
| 2.3626 | RDKit | |
| 2.23 | chempirical lib | |
| Molar Refractivity | 29.721999999999984 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 84.093900384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 84.16 g/mol; density = 0.720 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12.
