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Molecule
2,7-Dimethyloctane
CAS: 1072-16-8 · C10H22
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1072-16-8
- Molecular Formula
- C10H22
- Molecular Mass
- 142.29 g/mol
Identifiers
CAS Registry Number
1072-16-8
SMILES
CC(C)CCCCC(C)C
InChI Key
KEVMYFLMMDUPJE-UHFFFAOYSA-N
InChI
InChI=1S/C10H22/c1-9(2)7-5-6-8-10(3)4/h9-10H,5-8H2,1-4H3
Names and Synonyms
- 2,7-Dimethyloctane Systematic Name
- Octane, 2,7-dimethyl- Synonym
- 2,7-Dimethyloctane Synonym
- Diisoamyl Synonym
- Diisopentyl Synonym
- NSC 6232 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.29 g/mol | CAS Common Chemistry |
| 142.286 g/mol | RDKit | |
| Density | 0.73 g/cm³ | CAS Common Chemistry |
| 0.7283 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 159.9 °C | CAS Common Chemistry |
| Canonical SMILES | CC(C)CCCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H22/c1-9(2)7-5-6-8-10(3)4/h9-10H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KEVMYFLMMDUPJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -54.9 °C | CAS Common Chemistry |
| Name | 2,7-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 |
| 3.8588 | RDKit | |
| 4.15 | chempirical lib | |
| Molar Refractivity | 48.14400000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 142.172150704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 142.29 g/mol; density = 0.730 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H22.
