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Molecule
Isobutane
CAS: 75-28-5 · C4H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 75-28-5
- Molecular Formula
- C4H10
- Molecular Mass
- 58.12 g/mol
Identifiers
CAS Registry Number
75-28-5
SMILES
CC(C)C
InChI Key
NNPPMTNAJDCUHE-UHFFFAOYSA-N
InChI
InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3
Names and Synonyms
- Isobutane Common Name
- Propane, 2-methyl- Synonym
- 2-Methylpropane Synonym
- Isobutane Synonym
- iso-Butane Synonym
- Trimethylmethane Synonym
- 1,1-Dimethylethane Synonym
- A 31 Synonym
- A 31 (hydrocarbon) Synonym
- R 600a Synonym
- Purifrigor Iso 2 Synonym
- Purifrigor Iso 2.5 Synonym
- Purifrigor Iso 3 Synonym
- Purifrigor Iso 3.5 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 58.12 g/mol | CAS Common Chemistry |
| 58.123999999999995 g/mol | RDKit | |
| 58.124 g/mol | RDKit | |
| Density | 0.61 g/cm³ | CAS Common Chemistry |
| 0.61415 g/cm3 @ -29.5 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobutane | CAS Common Chemistry |
| Boiling Point | -11.7 °C | CAS Common Chemistry |
| Canonical SMILES | CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NNPPMTNAJDCUHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -138.3 °C | CAS Common Chemistry |
| Name | Isobutane | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.6622999999999999 | RDKit |
| 1.6623 | RDKit | |
| 1.81 | chempirical lib | |
| Molar Refractivity | 20.511999999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 58.07825032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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Quick conversion
MW = 58.12 g/mol; density = 0.610 g/mL. Edit any field — others recompute live.
