Back to Search
1-Iododecane
CAS: 2050-77-3 | C10H21I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2050-77-3
Molecular Formula:
C10H21I
Molecular Mass:
268.18 g/mol
Names and Synonyms:
1-Iododecane
Decane, 1-iodo-
1-Iododecane
Decyl iodide
n-Decyl iodide
1-Decyl iodide
Identifiers:
SMILES:
CCCCCCCCCCI
InChI:
InChI=1S/C10H21I/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3
Key Properties
Boiling Point
132 °C
CAS Common Chemistry
Melting Point
-16.3 °C
CAS Common Chemistry
Density
1.26 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.18 g/mol | CAS Common Chemistry |
| 268.182 g/mol | RDKit | |
| 268.068798672 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.2567 g/cm3 @ Temp: 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 |
| Molar Refractivity | 61.49700000000004 | RDKit |
