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Molecule
1-Iodo-3-Methylbutane
CAS: 541-28-6 · C5H11I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 541-28-6
- Molecular Formula
- C5H11I
- Molecular Mass
- 198.05 g/mol
Identifiers
CAS Registry Number
541-28-6
SMILES
CC(C)CCI
InChI Key
BUZZUHJODKQYTF-UHFFFAOYSA-N
InChI
InChI=1S/C5H11I/c1-5(2)3-4-6/h5H,3-4H2,1-2H3
Names and Synonyms
- 1-Iodo-3-Methylbutane Systematic Name
- Butane, 1-iodo-3-methyl- Synonym
- 1-Iodo-3-methylbutane Synonym
- Iso-Amyliodide Synonym
- 4-Iodo-2-methylbutane Synonym
- Isopentyl iodide Synonym
- Isoamyl iodide Synonym
- 3-Methylbutyliodide Synonym
- 3-Methyl-1-iodobutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.05 g/mol | CAS Common Chemistry |
| 198.047 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.5028 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 147 °C | CAS Common Chemistry |
| Canonical SMILES | ICCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11I/c1-5(2)3-4-6/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BUZZUHJODKQYTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-144 °C | CAS Common Chemistry |
| Name | 1-Iodo-3-methylbutane | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 2.4675000000000002 | RDKit |
| 2.4675 | RDKit | |
| Molar Refractivity | 38.342000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 197.990548352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 198.05 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
