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1-Chlorooctadecane
CAS: 3386-33-2 | C18H37Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3386-33-2
Molecular Formula:
C18H37Cl
Molecular Mass:
288.95 g/mol
Names and Synonyms:
1-Chlorooctadecane
Octadecane, 1-chloro-
1-Chlorooctadecane
Octadecyl chloride
n-Octadecyl chloride
NSC 5543
1-Octadecyl chloride
C 18Cl
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCl
InChI:
InChI=1S/C18H37Cl/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
348 °C
CAS Common Chemistry
Melting Point
28.6 °C
CAS Common Chemistry
Density
0.83 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 | 288.95 g/mol | CAS Common Chemistry |
| 288.9469999999999 g/mol | RDKit | |
| 288.258378864 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8289 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 348 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H37Cl/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=VUQPJRPDRDVQMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28.6 °C | CAS Common Chemistry |
| Name | 1-Chlorooctadecane | 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 | 7.486700000000007 | RDKit |
| Molar Refractivity | 90.26600000000008 | RDKit |
