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2,2-Dimethylpentane
CAS: 590-35-2 | C7H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
590-35-2
Molecular Formula:
C7H16
Molecular Mass:
100.21 g/mol
Names and Synonyms:
2,2-Dimethylpentane
Pentane, 2,2-dimethyl-
2,2-Dimethylpentane
Identifiers:
SMILES:
CCCC(C)(C)C
InChI:
InChI=1S/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3
Key Properties
Boiling Point
79.2 °C
CAS Common Chemistry
Melting Point
-123.8 °C
CAS Common Chemistry
Density
0.67 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 | 100.21 g/mol | CAS Common Chemistry |
| 100.20499999999998 g/mol | RDKit | |
| 100.12520051199999 g/mol | RDKit | |
| Density | 0.67 g/cm³ | CAS Common Chemistry |
| 0.6738 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,2-Dimethylpentane | CAS Common Chemistry |
| Boiling Point | 79.2 °C | CAS Common Chemistry |
| Canonical SMILES | CCCC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CXOWYJMDMMMMJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -123.8 °C | CAS Common Chemistry |
| Name | 2,2-Dimethylpentane | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 2.832600000000001 | RDKit |
| Molar Refractivity | 34.362999999999985 | RDKit |
