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2-Methylpentane
CAS: 107-83-5 | C6H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-83-5
Molecular Formula:
C6H14
Molecular Weight:
86.178 g/mol
Names and Synonyms:
2-Methylpentane
2-Methylpentan
Kyowasol C 600M
NSC 66496
Kyowazol C 600
1,1-Dimethylbutane
Isohexane
2-Methylpentane
Pentane, 2-methyl-
Identifiers:
SMILES:
CCCC(C)C
InChI:
InChI=1S/C6H14/c1-4-5-6(2)3/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 |
|---|
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 86.178 g/mol | RDKit |
| Exact | Exact Molecular Weight | 86.109550448 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Physical Properties | LogP | 2.442500000000001 | RDKit |
| molecular_mass | 86.18 g/mol | Legacy Database | |
| density | 0.65 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Methylpentane | Legacy Database | |
| cas-boiling-point | 60.3 °C | Legacy Database | |
| cas-canonical-smile | CCCC(C)C | Legacy Database | |
| cas-density | 0.6532 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=AFABGHUZZDYHJO-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -153.7 °C | Legacy Database | |
| cas-name | 2-Methylpentane | Legacy Database | |
| wikipedia-name | 2-Methylpentane | Legacy Database | |
| Molar | Molar Refractivity | 29.74599999999998 | RDKit |
