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1,1′-Oxybis[4-Chlorobutane]
CAS: 6334-96-9 | C8H16Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6334-96-9
Molecular Formula:
C8H16Cl2O
Molecular Mass:
199.12 g/mol
Names and Synonyms:
1,1′-Oxybis[4-Chlorobutane]
Butane, 1,1′-oxybis[4-chloro-
Ether, bis(4-chlorobutyl)
1,1′-Oxybis[4-chlorobutane]
Bis(4-chlorobutyl) ether
4,4′-Dichlorodibutyl ether
1,9-Dichloro-5-oxanonane
NSC 26978
4,4′-Dichlorobutyl ether
1-Chloro-4-(4-chlorobutoxy)butane
Identifiers:
SMILES:
ClCCCCOCCCCCl
InChI:
InChI=1S/C8H16Cl2O/c9-5-1-3-7-11-8-4-2-6-10/h1-8H2
Key Properties
Boiling Point
125-128 °C @ Press: 12 Torr
CAS Common Chemistry
Density
1.07 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 | 199.12 g/mol | CAS Common Chemistry |
| 199.12099999999998 g/mol | RDKit | |
| 198.057820492 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0747 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 125-128 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCCCCOCCCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H16Cl2O/c9-5-1-3-7-11-8-4-2-6-10/h1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PVBMXMKIKMJQRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-Oxybis[4-chlorobutane] | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.0410000000000013 | RDKit |
| Molar Refractivity | 50.72700000000004 | RDKit |
