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Butyl Methyl Ether
CAS: 628-28-4 | C5H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
628-28-4
Molecular Formula:
C5H12O
Molecular Mass:
88.15 g/mol
Names and Synonyms:
Butyl Methyl Ether
Butane, 1-methoxy-
Ether, butyl methyl
1-Methoxybutane
Butyl methyl ether
Methyl butyl ether
Methyl n-butyl ether
α-Methoxybutane
n-Butyl methyl ether
Identifiers:
SMILES:
CCCCOC
InChI:
InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3
Key Properties
Boiling Point
70.1 °C
CAS Common Chemistry
Melting Point
-115.5 °C
CAS Common Chemistry
Density
0.86 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 | 88.15 g/mol | CAS Common Chemistry |
| 88.14999999999999 g/mol | RDKit | |
| 88.088815004 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.86285 g/cm3 @ Temp: 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 | RDKit |
