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Molecule
1-Iodooctane
CAS: 629-27-6 · C8H17I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 629-27-6
- Molecular Formula
- C8H17I
- Molecular Mass
- 240.13 g/mol
Identifiers
CAS Registry Number
629-27-6
SMILES
CCCCCCCCI
InChI Key
UWLHSHAHTBJTBA-UHFFFAOYSA-N
InChI
InChI=1S/C8H17I/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
Names and Synonyms
- 1-Iodooctane Systematic Name
- Octane, 1-iodo- Synonym
- 1-Iodooctane Synonym
- Octyl iodide Synonym
- 1-n-Octyl iodide Synonym
- n-Octyl iodide Synonym
- 1-Octyl iodide Synonym
- 1-Iodo-n-octane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.13 g/mol | CAS Common Chemistry |
| 240.128 g/mol | RDKit | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.33568 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 225.5 °C | CAS Common Chemistry |
| Canonical SMILES | ICCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H17I/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UWLHSHAHTBJTBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -45.7 °C | CAS Common Chemistry |
| Name | 1-Iodooctane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.781900000000003 | RDKit |
| 3.7819 | RDKit | |
| Molar Refractivity | 52.263000000000034 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 240.037498544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 240.13 g/mol; density = 1.340 g/mL. Edit any field — others recompute live.
