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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
Names and Synonyms:
3-Methylpentane
Pentane, 3-methyl-
3-Methylpentane
NSC 66497
Identifiers:
SMILES:
CCC(C)CC
InChI:
InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3
Key Properties
Boiling Point
63.282 °C
CAS Common Chemistry
Melting Point
-118 °C
CAS Common Chemistry
Density
0.66 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 | 86.18 g/mol | CAS Common Chemistry |
| 86.178 g/mol | RDKit | |
| 86.109550448 g/mol | RDKit | |
| Density | 0.66 g/cm³ | CAS Common Chemistry |
| 0.65976 g/cm3 @ Temp: 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 |
| Molar Refractivity | 29.74599999999998 | RDKit |
