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2,6-Dimethyloctane
CAS: 2051-30-1 | C10H22
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2051-30-1
Molecular Formula:
C10H22
Molecular Mass:
142.29 g/mol
Names and Synonyms:
2,6-Dimethyloctane
Octane, 2,6-dimethyl-
2,6-Dimethyloctane
Myrcane
NSC 91459
Identifiers:
SMILES:
CCC(C)CCCC(C)C
InChI:
InChI=1S/C10H22/c1-5-10(4)8-6-7-9(2)3/h9-10H,5-8H2,1-4H3
Key Properties
Boiling Point
160.4 °C
CAS Common Chemistry
Density
0.74 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 | 142.29 g/mol | CAS Common Chemistry |
| 142.286 g/mol | RDKit | |
| 142.172150704 g/mol | RDKit | |
| Density | 0.74 g/cm³ | CAS Common Chemistry |
| 0.741 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 160.4 °C | CAS Common Chemistry |
| Canonical SMILES | CCC(C)CCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H22/c1-5-10(4)8-6-7-9(2)3/h9-10H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZALHPSXXQIPKTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Dimethyloctane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.858800000000003 | RDKit |
| Molar Refractivity | 48.14400000000003 | RDKit |
