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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 Weight:
86.178 g/mol
Names and Synonyms:
2,3-Dimethylbutane
Common Name
NSC 24837
Synonym
1,1,2,2-Tetramethylethane
Synonym
Diisopropyl
Synonym
Biisopropyl
Synonym
2,3-Dimethylbutane
Synonym
Butane, 2,3-dimethyl-
Synonym
Identifiers:
SMILES:
CC(C)C(C)C
InChI:
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3
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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 86.18 g/mol | Legacy Database |
| density | 0.66 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2,3-Dimethylbutane None | Legacy Database |
| cas-boiling-point | 57.9 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | CC(C)C(C)C None | Legacy Database |
| cas-density | 0.6616 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZFFMLCVRJBZUDZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -128.8 °C None | Legacy Database |
| cas-name | 2,3-Dimethylbutane None | Legacy Database |
| wikipedia-name | 2,3-Dimethylbutane None | Legacy Database |
| LogP | 2.2984 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 86.178 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.109550448 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.675999999999984 | RDKit |