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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
Names and Synonyms:
2,3-Dimethylbutane
Butane, 2,3-dimethyl-
2,3-Dimethylbutane
Biisopropyl
Diisopropyl
1,1,2,2-Tetramethylethane
NSC 24837
Identifiers:
SMILES:
CC(C)C(C)C
InChI:
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3
Key Properties
Boiling Point
57.9 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-128.8 °C
CAS Common Chemistry
Density
0.66 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.18 g/mol | CAS Common Chemistry |
| 86.178 g/mol | RDKit | |
| 86.109550448 g/mol | RDKit | |
| Density | 0.66 g/cm³ | CAS Common Chemistry |
| 0.6616 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,3-Dimethylbutane | CAS Common Chemistry |
| Boiling Point | 57.9 °C @ Press: 760 Torr | 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 | RDKit |
