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1,4-Diiodobutane
CAS: 628-21-7 | C4H8I2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
628-21-7
Molecular Formula:
C4H8I2
Molecular Mass:
309.92 g/mol
Names and Synonyms:
1,4-Diiodobutane
Butane, 1,4-diiodo-
1,4-Diiodobutane
Tetramethylene diiodide
α,ω-Diiodobutane
1,4-Diodobutane
NSC 31721
Identifiers:
SMILES:
ICCCCI
InChI:
InChI=1S/C4H8I2/c5-3-1-2-4-6/h1-4H2
Key Properties
Boiling Point
147-152 °C @ Press: 26 Torr
CAS Common Chemistry
Melting Point
5.8 °C
CAS Common Chemistry
Density
2.34 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 | 309.92 g/mol | CAS Common Chemistry |
| 309.91599999999994 g/mol | RDKit | |
| 309.871546256 g/mol | RDKit | |
| Density | 2.34 g/cm³ | CAS Common Chemistry |
| 2.341 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Boiling Point | 147-152 °C @ Press: 26 Torr | CAS Common Chemistry |
| Canonical SMILES | ICCCCI | CAS Common Chemistry |
| InChI | InChI=1S/C4H8I2/c5-3-1-2-4-6/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ROUYUBHVBIKMQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5.8 °C | CAS Common Chemistry |
| Name | 1,4-Diiodobutane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.6366000000000014 | RDKit |
| Molar Refractivity | 47.00800000000002 | RDKit |
