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Molecule
Butyl Methyl Ether
CAS: 628-28-4 · C5H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 628-28-4
- Molecular Formula
- C5H12O
- Molecular Mass
- 88.15 g/mol
Identifiers
CAS Registry Number
628-28-4
SMILES
CCCCOC
InChI Key
CXBDYQVECUFKRK-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3
Names and Synonyms
- Butyl Methyl Ether Synonym
- Butane, 1-methoxy- Synonym
- Ether, butyl methyl Synonym
- 1-Methoxybutane Synonym
- Butyl methyl ether Synonym
- Methyl butyl ether Synonym
- Methyl n-butyl ether Synonym
- α-Methoxybutane Synonym
- n-Butyl methyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.15 g/mol | CAS Common Chemistry |
| 88.14999999999999 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.86285 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 70.1 °C | CAS Common Chemistry |
| Canonical SMILES | O(C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CXBDYQVECUFKRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -115.5 °C | CAS Common Chemistry |
| Name | Butyl methyl ether | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.4329 | RDKit |
| Molar Refractivity | 26.78399999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 88.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 88.15 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12O.
