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Molecule
1-Iododecane
CAS: 2050-77-3 · C10H21I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2050-77-3
- Molecular Formula
- C10H21I
- Molecular Mass
- 268.18 g/mol
Identifiers
CAS Registry Number
2050-77-3
SMILES
CCCCCCCCCCI
InChI Key
SKIDNYUZJPMKFC-UHFFFAOYSA-N
InChI
InChI=1S/C10H21I/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3
Names and Synonyms
- 1-Iododecane Synonym
- Decane, 1-iodo- Synonym
- 1-Iododecane Synonym
- Decyl iodide Synonym
- n-Decyl iodide Synonym
- 1-Decyl iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.18 g/mol | CAS Common Chemistry |
| 268.182 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.2567 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 132 °C | CAS Common Chemistry |
| Canonical SMILES | ICCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H21I/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SKIDNYUZJPMKFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -16.3 °C | CAS Common Chemistry |
| Name | 1-Iododecane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.5621000000000045 | RDKit |
| 4.5621 | RDKit | |
| Molar Refractivity | 61.49700000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 268.068798672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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 = 268.18 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
