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Molecule
Butyl Iodide
CAS: 542-69-8 · C4H9I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 542-69-8
- Molecular Formula
- C4H9I
- Molecular Mass
- 184.02 g/mol
Identifiers
CAS Registry Number
542-69-8
SMILES
CCCCI
InChI Key
KMGBZBJJOKUPIA-UHFFFAOYSA-N
InChI
InChI=1S/C4H9I/c1-2-3-4-5/h2-4H2,1H3
Names and Synonyms
- Butyl Iodide Common Name
- Butane, 1-iodo- Synonym
- 1-Iodobutane Synonym
- Butyl iodide Synonym
- n-Butyl iodide Synonym
- NSC 8420 Synonym
- 1-Iodo-n-butane Synonym
- 4-Iodobutane 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 | 1.62 g/cm³ | CAS Common Chemistry |
| 1.6171 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Butyl_iodide | CAS Common Chemistry |
| Boiling Point | 130.6 °C | CAS Common Chemistry |
| Canonical SMILES | ICCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9I/c1-2-3-4-5/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KMGBZBJJOKUPIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -103 °C | CAS Common Chemistry |
| Name | Butyl iodide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.2215 | RDKit |
| Molar Refractivity | 33.794999999999995 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
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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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MW = 184.02 g/mol; density = 1.620 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9I.
