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Isobutyl Iodide
CAS: 513-38-2 | C4H9I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
513-38-2
Molecular Formula:
C4H9I
Molecular Mass:
184.02 g/mol
Names and Synonyms:
Isobutyl Iodide
Propane, 1-iodo-2-methyl-
1-Iodo-2-methylpropane
Isobutyl iodide
2-Methylpropyl iodide
3-Iodo-2-methylpropane
NSC 8421
2-Methyl-1-iodopropane
1-Iodoisobutane
2-Methylpropan-1-yl iodide
Identifiers:
SMILES:
CC(C)CI
InChI:
InChI=1S/C4H9I/c1-4(2)3-5/h4H,3H2,1-2H3
Key Properties
Boiling Point
121.1 °C
CAS Common Chemistry
Melting Point
-93 °C
CAS Common Chemistry
Density
1.59 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 | 184.02 g/mol | CAS Common Chemistry |
| 184.01999999999998 g/mol | RDKit | |
| 183.974898288 g/mol | RDKit | |
| Density | 1.59 g/cm³ | CAS Common Chemistry |
| 1.58693 g/cm3 @ Temp: 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 | RDKit |
