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Molecule
1,6-Diiodohexane
CAS: 629-09-4 · C6H12I2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 629-09-4
- Molecular Formula
- C6H12I2
- Molecular Mass
- 337.97 g/mol
Identifiers
CAS Registry Number
629-09-4
SMILES
ICCCCCCI
InChI Key
QLIMAARBRDAYGQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H12I2/c7-5-3-1-2-4-6-8/h1-6H2
Names and Synonyms
- 1,6-Diiodohexane Systematic Name
- Hexane, 1,6-diiodo- Synonym
- 1,6-Diiodohexane Synonym
- Hexamethylene diiodide Synonym
- α,ω-Diiodohexane Synonym
- 1,6-Iodohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 337.97 g/mol | CAS Common Chemistry |
| 337.9699999999999 g/mol | RDKit | |
| Density | 2.03 g/cm³ | CAS Common Chemistry |
| 2.03 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | ICCCCCCI | CAS Common Chemistry |
| InChI | InChI=1S/C6H12I2/c7-5-3-1-2-4-6-8/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QLIMAARBRDAYGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 9.5 °C | CAS Common Chemistry |
| Name | 1,6-Diiodohexane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.416800000000002 | RDKit |
| 3.4168 | RDKit | |
| Molar Refractivity | 56.242000000000026 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 337.902846384 g/mol | RDKit |
| Boiling Point | 141-142 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 337.97 g/mol; density = 2.030 g/mL. Edit any field — others recompute live.
