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Molecule
3-Methylhexane
CAS: 589-34-4 · C7H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 589-34-4
- Molecular Formula
- C7H16
- Molecular Mass
- 100.21 g/mol
Identifiers
CAS Registry Number
589-34-4
SMILES
CCCC(C)CC
InChI Key
VLJXXKKOSFGPHI-UHFFFAOYSA-N
InChI
InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3
Names and Synonyms
- 3-Methylhexane Systematic Name
- Hexane, 3-methyl- Synonym
- 3-Methylhexane Synonym
- 2-Ethylpentane Synonym
- NSC 73937 Synonym
- (±)-3-Methylhexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.21 g/mol | CAS Common Chemistry |
| 100.205 g/mol | RDKit | |
| Density | 0.68 g/cm³ | CAS Common Chemistry |
| 0.684 g/cm3 @ 19 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Methylhexane | CAS Common Chemistry |
| Boiling Point | 91 °C | CAS Common Chemistry |
| Canonical SMILES | CCCC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VLJXXKKOSFGPHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -119 °C | CAS Common Chemistry |
| Name | 3-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
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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 = 100.21 g/mol; density = 0.680 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16.
