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Molecule
2-Methylhexane
CAS: 591-76-4 · C7H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 591-76-4
- Molecular Formula
- C7H16
- Molecular Mass
- 100.21 g/mol
Identifiers
CAS Registry Number
591-76-4
SMILES
CCCCC(C)C
InChI Key
GXDHCNNESPLIKD-UHFFFAOYSA-N
InChI
InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3
Names and Synonyms
- 2-Methylhexane Synonym
- Hexane, 2-methyl- Synonym
- 2-Methylhexane Synonym
- NSC 24840 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.21 g/mol | CAS Common Chemistry |
| 100.20499999999998 g/mol | RDKit | |
| 100.205 g/mol | RDKit | |
| Density | 0.68 g/cm³ | CAS Common Chemistry |
| 0.68 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Methylhexane | CAS Common Chemistry |
| Boiling Point | 90 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GXDHCNNESPLIKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -118 °C | CAS Common Chemistry |
| Name | 2-Methylhexane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.832600000000001 | RDKit |
| 2.8326 | RDKit | |
| 2.98 | chempirical lib | |
| Molar Refractivity | 34.362999999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 100.12520051199999 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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Quick conversion
MW = 100.21 g/mol; density = 0.680 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16.
