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Molecule
1-Iodononane
CAS: 4282-42-2 · C9H19I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4282-42-2
- Molecular Formula
- C9H19I
- Molecular Mass
- 254.16 g/mol
Identifiers
CAS Registry Number
4282-42-2
SMILES
CCCCCCCCCI
InChI Key
OGSJMFCWOUHXHN-UHFFFAOYSA-N
InChI
InChI=1S/C9H19I/c1-2-3-4-5-6-7-8-9-10/h2-9H2,1H3
Names and Synonyms
- 1-Iodononane Synonym
- Nonane, 1-iodo- Synonym
- 1-Iodononane Synonym
- Nonyl iodide Synonym
- 1-n-Nonyl iodide Synonym
- n-Nonyl iodide Synonym
- 1-Nonyl iodide Synonym
- NSC 5520 Synonym
- 1-Iodo-n-nonane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.16 g/mol | CAS Common Chemistry |
| 254.155 g/mol | RDKit | |
| Boiling Point | 107-108 °C | CAS Common Chemistry |
| Canonical SMILES | ICCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H19I/c1-2-3-4-5-6-7-8-9-10/h2-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OGSJMFCWOUHXHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Iodononane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.172000000000003 | RDKit |
| 4.172 | RDKit | |
| Molar Refractivity | 56.88000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 254.053148608 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 = 254.16 g/mol. Edit any field — others recompute live.
