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Molecule
2,4,4-Trimethyl-1-Pentene
CAS: 107-39-1 · C8H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-39-1
- Molecular Formula
- C8H16
- Molecular Mass
- 112.22 g/mol
Identifiers
CAS Registry Number
107-39-1
SMILES
C=C(C)CC(C)(C)C
InChI Key
FXNDIJDIPNCZQJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3
Names and Synonyms
- 2,4,4-Trimethyl-1-Pentene Systematic Name
- 1-Pentene, 2,4,4-trimethyl- Synonym
- 2,4,4-Trimethyl-1-pentene Synonym
- 2,2,4-Trimethyl-4-pentene Synonym
- 1-Methyl-1-neopentylethylene Synonym
- NSC 73942 Synonym
- NSC 8701 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.22 g/mol | CAS Common Chemistry |
| 112.21599999999998 g/mol | RDKit | |
| 112.216 g/mol | RDKit | |
| Density | 0.72 g/cm³ | CAS Common Chemistry |
| 0.7150 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 101.4 °C | CAS Common Chemistry |
| Canonical SMILES | C=C(C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FXNDIJDIPNCZQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -93.5 °C | CAS Common Chemistry |
| Name | 2,4,4-Trimethyl-1-pentene | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.9987000000000013 | RDKit |
| 2.9987 | RDKit | |
| 3.01 | chempirical lib | |
| Molar Refractivity | 38.886 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 112.12520051199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 112.22 g/mol; density = 0.720 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16.
