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Molecule
Isobutyl Iodide
CAS: 513-38-2 · C4H9I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 513-38-2
- Molecular Formula
- C4H9I
- Molecular Mass
- 184.02 g/mol
Identifiers
CAS Registry Number
513-38-2
SMILES
CC(C)CI
InChI Key
BTUGGGLMQBJCBN-UHFFFAOYSA-N
InChI
InChI=1S/C4H9I/c1-4(2)3-5/h4H,3H2,1-2H3
Names and Synonyms
- Isobutyl Iodide Common Name
- Propane, 1-iodo-2-methyl- Synonym
- 1-Iodo-2-methylpropane Synonym
- Isobutyl iodide Synonym
- 2-Methylpropyl iodide Synonym
- 3-Iodo-2-methylpropane Synonym
- NSC 8421 Synonym
- 2-Methyl-1-iodopropane Synonym
- 1-Iodoisobutane Synonym
- 2-Methylpropan-1-yl iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.02 g/mol | CAS Common Chemistry |
| 184.01999999999998 g/mol | RDKit | |
| Density | 1.59 g/cm³ | CAS Common Chemistry |
| 1.58693 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Boiling Point | 121.1 °C | CAS Common Chemistry |
| Canonical SMILES | ICC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9I/c1-4(2)3-5/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BTUGGGLMQBJCBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -93 °C | CAS Common Chemistry |
| Name | Isobutyl iodide | 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 | 2.0774 | RDKit |
| Molar Refractivity | 33.724999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 183.974898288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
External Resources
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MW = 184.02 g/mol; density = 1.590 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9I.
