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Molecule
3-Methylenepentane
CAS: 760-21-4 · C6H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 760-21-4
- Molecular Formula
- C6H12
- Molecular Mass
- 84.16 g/mol
Identifiers
CAS Registry Number
760-21-4
SMILES
C=C(CC)CC
InChI Key
RYKZRKKEYSRDNF-UHFFFAOYSA-N
InChI
InChI=1S/C6H12/c1-4-6(3)5-2/h3-5H2,1-2H3
Names and Synonyms
- 3-Methylenepentane Systematic Name
- Pentane, 3-methylene- Synonym
- 1-Butene, 2-ethyl- Synonym
- 3-Methylenepentane Synonym
- 2-Ethyl-1-butene Synonym
- 1,1-Diethylethene Synonym
- 1,1-Diethylethylene Synonym
- NSC 74120 Synonym
- 3-Methylidenepentane 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 | 1.03 g/cm³ | CAS Common Chemistry |
| 1.028 g/cm3 @ 21 °C | CAS Common Chemistry | |
| Boiling Point | 64.7 °C | CAS Common Chemistry |
| Canonical SMILES | C=C(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12/c1-4-6(3)5-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RYKZRKKEYSRDNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -131.5 °C | CAS Common Chemistry |
| Name | 3-Methylenepentane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | 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
8
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5
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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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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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Quick conversion
MW = 84.16 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12.
