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Molecule
Isopentane
CAS: 78-78-4 · C5H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78-78-4
- Molecular Formula
- C5H12
- Molecular Mass
- 72.15 g/mol
Identifiers
CAS Registry Number
78-78-4
SMILES
CCC(C)C
InChI Key
QWTDNUCVQCZILF-UHFFFAOYSA-N
InChI
InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3
Names and Synonyms
- Isopentane Common Name
- Butane, 2-methyl- Synonym
- 2-Methylbutane Synonym
- Isopentane Synonym
- iso-Pentane Synonym
- 1,1,2-Trimethylethane Synonym
- Methylbutane Synonym
- Borger Isopentane Synonym
- Exxsol Isopentane S Synonym
- NSC 119476 Synonym
- R 601A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 72.15 g/mol | CAS Common Chemistry |
| 72.151 g/mol | RDKit | |
| Density | 0.62 g/cm³ | CAS Common Chemistry |
| 0.6201 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isopentane | 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 |
| 2.2 | chempirical lib | |
| Molar Refractivity | 25.12899999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 72.093900384 g/mol | RDKit |
| Boiling Point | 27.8 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 72.15 g/mol; density = 0.620 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12.
