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Molecule
1-Iodoheptane
CAS: 4282-40-0 · C7H15I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4282-40-0
- Molecular Formula
- C7H15I
- Molecular Mass
- 226.10 g/mol
Identifiers
CAS Registry Number
4282-40-0
SMILES
CCCCCCCI
InChI Key
LMHCYRULPLGEEZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H15I/c1-2-3-4-5-6-7-8/h2-7H2,1H3
Names and Synonyms
- 1-Iodoheptane Synonym
- Heptane, 1-iodo- Synonym
- 1-Iodoheptane Synonym
- Heptyl iodide Synonym
- n-Heptyl iodide Synonym
- 1-Heptyl iodide Synonym
- NSC 7316 Synonym
- 1-Iodo-n-heptane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.10 g/mol | CAS Common Chemistry |
| 226.101 g/mol | RDKit | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.3774 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 204 °C | CAS Common Chemistry |
| Canonical SMILES | ICCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H15I/c1-2-3-4-5-6-7-8/h2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LMHCYRULPLGEEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -48.2 °C | CAS Common Chemistry |
| Name | 1-Iodoheptane | 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 | 3.3918000000000026 | RDKit |
| 3.3918 | RDKit | |
| Molar Refractivity | 47.64600000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 226.02184848 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 = 226.10 g/mol; density = 1.380 g/mL. Edit any field — others recompute live.
