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Molecule
1-Iodohexane
CAS: 638-45-9 · C6H13I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 638-45-9
- Molecular Formula
- C6H13I
- Molecular Mass
- 212.07 g/mol
Identifiers
CAS Registry Number
638-45-9
SMILES
CCCCCCI
InChI Key
ANOOTOPTCJRUPK-UHFFFAOYSA-N
InChI
InChI=1S/C6H13I/c1-2-3-4-5-6-7/h2-6H2,1H3
Names and Synonyms
- 1-Iodohexane Systematic Name
- Hexane, 1-iodo- Synonym
- 1-Iodohexane Synonym
- Hexyl iodide Synonym
- 1-Hexyl iodide Synonym
- n-Hexyl iodide Synonym
- NSC 9251 Synonym
- 1-Iodo-n-hexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.07 g/mol | CAS Common Chemistry |
| 212.074 g/mol | RDKit | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.435 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 181 °C | CAS Common Chemistry |
| Canonical SMILES | ICCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13I/c1-2-3-4-5-6-7/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ANOOTOPTCJRUPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -74.2 °C | CAS Common Chemistry |
| Name | 1-Iodohexane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.0017000000000014 | RDKit |
| 3.0017 | RDKit | |
| Molar Refractivity | 43.02900000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 212.006198416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 212.07 g/mol; density = 1.440 g/mL. Edit any field — others recompute live.
