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Molecule
1,1′-Oxybis[4-Chlorobutane]
CAS: 6334-96-9 · C8H16Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6334-96-9
- Molecular Formula
- C8H16Cl2O
- Molecular Mass
- 199.12 g/mol
Identifiers
CAS Registry Number
6334-96-9
SMILES
ClCCCCOCCCCCl
InChI Key
PVBMXMKIKMJQRK-UHFFFAOYSA-N
InChI
InChI=1S/C8H16Cl2O/c9-5-1-3-7-11-8-4-2-6-10/h1-8H2
Names and Synonyms
- 1,1′-Oxybis[4-Chlorobutane] Systematic Name
- Butane, 1,1′-oxybis[4-chloro- Synonym
- Ether, bis(4-chlorobutyl) Synonym
- 1,1′-Oxybis[4-chlorobutane] Synonym
- Bis(4-chlorobutyl) ether Synonym
- 4,4′-Dichlorodibutyl ether Synonym
- 1,9-Dichloro-5-oxanonane Synonym
- NSC 26978 Synonym
- 4,4′-Dichlorobutyl ether Synonym
- 1-Chloro-4-(4-chlorobutoxy)butane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.12 g/mol | CAS Common Chemistry |
| 199.12099999999998 g/mol | RDKit | |
| 199.121 g/mol | RDKit | |
| 199.115 g/mol | chempirical lib | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0747 g/cm3 @ 20 °C | 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 |
| 3.041 | RDKit | |
| Molar Refractivity | 50.72700000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 198.057820492 g/mol | RDKit |
| Boiling Point | 125-128 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 199.12 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
