Back to Search
1-Iodooctadecane
CAS: 629-93-6 | C18H37I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
629-93-6
Molecular Formula:
C18H37I
Molecular Mass:
380.40 g/mol
Names and Synonyms:
1-Iodooctadecane
Octadecane, 1-iodo-
1-Iodooctadecane
Octadecyl iodide
Stearyl iodide
n-Octadecyl iodide
1-Octadecyl iodide
NSC 5544
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCI
InChI:
InChI=1S/C18H37I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3
Key Properties
Boiling Point
383 °C
CAS Common Chemistry
Melting Point
34 °C
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 | 380.40 g/mol | CAS Common Chemistry |
| 380.3979999999999 g/mol | RDKit | |
| 380.193999184 g/mol | RDKit | |
| Boiling Point | 383 °C | CAS Common Chemistry |
| Canonical SMILES | ICCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H37I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNJOCVLVYVOUGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34 °C | CAS Common Chemistry |
| Name | 1-Iodooctadecane | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.682900000000007 | RDKit |
| Molar Refractivity | 98.43300000000008 | RDKit |
