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Isopentane
CAS: 78-78-4 | C5H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-78-4
Molecular Formula:
C5H12
Molecular Mass:
72.15 g/mol
Names and Synonyms:
Isopentane
Butane, 2-methyl-
2-Methylbutane
Isopentane
iso-Pentane
1,1,2-Trimethylethane
Methylbutane
Borger Isopentane
Exxsol Isopentane S
NSC 119476
R 601A
Identifiers:
SMILES:
CCC(C)C
InChI:
InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3
Key Properties
Boiling Point
27.8 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-159.9 °C
CAS Common Chemistry
Density
0.62 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 | 72.15 g/mol | CAS Common Chemistry |
| 72.151 g/mol | RDKit | |
| 72.093900384 g/mol | RDKit | |
| Density | 0.62 g/cm³ | CAS Common Chemistry |
| 0.6201 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isopentane | CAS Common Chemistry |
| Boiling Point | 27.8 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QWTDNUCVQCZILF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -159.9 °C | CAS Common Chemistry |
| Name | Isopentane | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.0524 | RDKit |
| Molar Refractivity | 25.12899999999999 | RDKit |
