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1-Chlorooctane
CAS: 111-85-3 | C8H17Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-85-3
Molecular Formula:
C8H17Cl
Molecular Weight:
148.67700000000002 g/mol
Names and Synonyms:
1-Chlorooctane
NSC 5406
Caprylyl chloride
1-Octyl chloride
n-Octyl chloride
Octyl chloride
1-Chlorooctane
Octane, 1-chloro-
Identifiers:
SMILES:
CCCCCCCCCl
InChI:
InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.68 g/mol | Legacy Database |
| density | 0.87 g/cm³ | Legacy Database |
| cas-boiling-point | 181.5 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | ClCCCCCCCC None | Legacy Database |
| cas-density | 0.8738 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CNDHHGUSRIZDSL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -57.8 °C None | Legacy Database |
| cas-name | 1-Chlorooctane None | Legacy Database |
| LogP | 3.5857000000000028 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.67700000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.101878224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.09600000000002 | RDKit |
