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1,6-Diiodohexane
CAS: 629-09-4 | C6H12I2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
629-09-4
Molecular Formula:
C6H12I2
Molecular Mass:
337.97 g/mol
Names and Synonyms:
1,6-Diiodohexane
Hexane, 1,6-diiodo-
1,6-Diiodohexane
Hexamethylene diiodide
α,ω-Diiodohexane
1,6-Iodohexane
Identifiers:
SMILES:
ICCCCCCI
InChI:
InChI=1S/C6H12I2/c7-5-3-1-2-4-6-8/h1-6H2
Key Properties
Boiling Point
141-142 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
9.5 °C
CAS Common Chemistry
Density
2.03 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 | 337.97 g/mol | CAS Common Chemistry |
| 337.9699999999999 g/mol | RDKit | |
| 337.902846384 g/mol | RDKit | |
| Density | 2.03 g/cm³ | CAS Common Chemistry |
| 2.03 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 141-142 °C @ Press: 10 Torr | 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 |
| Molar Refractivity | 56.242000000000026 | RDKit |
