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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 Weight:
86.178 g/mol
Names and Synonyms:
3-Methylpentane
Common Name
NSC 66497
Synonym
3-Methylpentane
Synonym
Pentane, 3-methyl-
Synonym
Identifiers:
SMILES:
CCC(C)CC
InChI:
InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3
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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-canonical-smile | CCC(C)CC None | Legacy Database |
| LogP | 2.442500000000001 | RDKit |
| molecular_mass | 86.18 g/mol | Legacy Database |
| density | 0.66 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Methylpentane None | Legacy Database |
| cas-boiling-point | 63.282 °C None | Legacy Database |
| cas-density | 0.65976 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PFEOZHBOMNWTJB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -118 °C None | Legacy Database |
| cas-name | 3-Methylpentane None | Legacy Database |
| wikipedia-name | 3-Methylpentane None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 86.178 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.109550448 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.74599999999998 | RDKit |