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Molecule
2,3-Dimethylbutane
CAS: 79-29-8 · C6H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 79-29-8
- Molecular Formula
- C6H14
- Molecular Mass
- 86.18 g/mol
Identifiers
CAS Registry Number
79-29-8
SMILES
CC(C)C(C)C
InChI Key
ZFFMLCVRJBZUDZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3
Names and Synonyms
- 2,3-Dimethylbutane Systematic Name
- Butane, 2,3-dimethyl- Synonym
- 2,3-Dimethylbutane Synonym
- Biisopropyl Synonym
- Diisopropyl Synonym
- 1,1,2,2-Tetramethylethane Synonym
- NSC 24837 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.18 g/mol | CAS Common Chemistry |
| 86.178 g/mol | RDKit | |
| Density | 0.66 g/cm³ | CAS Common Chemistry |
| 0.6616 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,3-Dimethylbutane | CAS Common Chemistry |
| Canonical SMILES | CC(C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFFMLCVRJBZUDZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -128.8 °C | CAS Common Chemistry |
| Name | 2,3-Dimethylbutane | 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 | 2.2984 | RDKit |
| Molar Refractivity | 29.675999999999984 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 86.109550448 g/mol | RDKit |
| Boiling Point | 57.9 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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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MW = 86.18 g/mol; density = 0.660 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14.
