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Molecule
3-Methylpentane
CAS: 96-14-0 · C6H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 96-14-0
- Molecular Formula
- C6H14
- Molecular Mass
- 86.18 g/mol
Identifiers
CAS Registry Number
96-14-0
SMILES
CCC(C)CC
InChI Key
PFEOZHBOMNWTJB-UHFFFAOYSA-N
InChI
InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3
Names and Synonyms
- 3-Methylpentane Systematic Name
- Pentane, 3-methyl- Synonym
- 3-Methylpentane Synonym
- NSC 66497 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.18 g/mol | CAS Common Chemistry |
| 86.178 g/mol | RDKit | |
| Density | 0.66 g/cm³ | CAS Common Chemistry |
| 0.65976 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Methylpentane | CAS Common Chemistry |
| Boiling Point | 63.282 °C | CAS Common Chemistry |
| Canonical SMILES | CCC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PFEOZHBOMNWTJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -118 °C | CAS Common Chemistry |
| Name | 3-Methylpentane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.442500000000001 | RDKit |
| 2.4425 | RDKit | |
| 2.59 | chempirical lib | |
| Molar Refractivity | 29.74599999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 86.109550448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 86.18 g/mol; density = 0.660 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14.
