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Butyl Ethyl Ether
CAS: 628-81-9 | C6H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 628-81-9
- Molecular Formula
- C6H14O
- Molecular Mass
- 102.18 g/mol
Identifiers
CAS Registry Number
628-81-9
SMILES
CCCCOCC
InChI Key
PZHIWRCQKBBTOW-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O/c1-3-5-6-7-4-2/h3-6H2,1-2H3
Names and Synonyms
- Butyl Ethyl Ether Synonym
- Butane, 1-ethoxy- Synonym
- Ether, butyl ethyl Synonym
- 1-Ethoxybutane Synonym
- Butyl ethyl ether Synonym
- Ethyl butyl ether Synonym
- Ethyl n-butyl ether Synonym
- n-Butyl ethyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.18 g/mol | CAS Common Chemistry |
| 102.17699999999999 g/mol | RDKit | |
| 102.177 g/mol | RDKit | |
| Boiling Point | 92.3 °C | CAS Common Chemistry |
| Canonical SMILES | O(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O/c1-3-5-6-7-4-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PZHIWRCQKBBTOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -124 °C | CAS Common Chemistry |
| Name | Butyl ethyl ether | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.823 | RDKit |
| Molar Refractivity | 31.400999999999982 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 102.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
Related
Related molecules
Other compounds with formula C6H14O.
