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Molecule
1-Iodohexadecane
CAS: 544-77-4 · C16H33I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 544-77-4
- Molecular Formula
- C16H33I
- Molecular Mass
- 352.34 g/mol
Identifiers
CAS Registry Number
544-77-4
SMILES
CCCCCCCCCCCCCCCCI
InChI Key
KMWHQYDMBYABKL-UHFFFAOYSA-N
InChI
InChI=1S/C16H33I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3
Names and Synonyms
- 1-Iodohexadecane Systematic Name
- Hexadecane, 1-iodo- Synonym
- 1-Iodohexadecane Synonym
- Cetyl iodide Synonym
- Hexadecyl iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.34 g/mol | CAS Common Chemistry |
| 352.34399999999994 g/mol | RDKit | |
| 352.344 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.12639 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 212 °C | CAS Common Chemistry |
| Canonical SMILES | ICCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H33I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KMWHQYDMBYABKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22 °C | CAS Common Chemistry |
| Name | 1-Iodohexadecane | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.9027000000000065 | RDKit |
| 6.9027 | RDKit | |
| 7.41 | chempirical lib | |
| Molar Refractivity | 89.19900000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 352.162699056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 352.34 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
