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4-Methoxy-1-Butanol
CAS: 111-32-0 | C5H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-32-0
Molecular Formula:
C5H12O2
Molecular Mass:
104.15 g/mol
Names and Synonyms:
4-Methoxy-1-Butanol
1-Butanol, 4-methoxy-
4-Methoxy-1-butanol
Dowanol BMAT
4-Methoxybutyl alcohol
NSC 245191
Identifiers:
SMILES:
COCCCCO
InChI:
InChI=1S/C5H12O2/c1-7-5-3-2-4-6/h6H,2-5H2,1H3
Key Properties
Boiling Point
124-125 °C @ Press: 13 Torr
CAS Common Chemistry
Density
1.00 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 | 104.15 g/mol | CAS Common Chemistry |
| 104.149 g/mol | RDKit | |
| 104.083729624 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9954 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Boiling Point | 124-125 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O2/c1-7-5-3-2-4-6/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KOVAQMSVARJMPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methoxy-1-butanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 0.40530000000000005 | RDKit |
| Molar Refractivity | 28.195799999999988 | RDKit |
