Back to Search
3-Methoxy-3-Methyl-1-Butanol
CAS: 56539-66-3 | C6H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56539-66-3
Molecular Formula:
C6H14O2
Molecular Mass:
118.18 g/mol
Names and Synonyms:
3-Methoxy-3-Methyl-1-Butanol
1-Butanol, 3-methoxy-3-methyl-
3-Methoxy-3-methyl-1-butanol
3-Methyl-3-methoxy-1-hydroxybutane
3-Methyl-3-methoxybutanol
3-Methyl-3-methoxy-1-butanol
3-Methoxy-3-methylbutanol
Solfit
3-Methyl-3-(methyloxy)butan-1-ol
Solfit S 110
3-Methoxy-3-methyl-1-butyl alcohol
3-Methoxy-3-methylbutan-1-ol
Finetop J 210
Solfit MMB
3-Methyl-3-methoxybutyl alcohol
Identifiers:
SMILES:
COC(C)(C)CCO
InChI:
InChI=1S/C6H14O2/c1-6(2,8-3)4-5-7/h7H,4-5H2,1-3H3
Key Properties
Boiling Point
175 °C @ Press: 760 Torr
CAS Common Chemistry
Density
0.92 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 | 118.18 g/mol | CAS Common Chemistry |
| 118.17599999999999 g/mol | RDKit | |
| 118.099379688 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9220 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 175 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCC(OC)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O2/c1-6(2,8-3)4-5-7/h7H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MFKRHJVUCZRDTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methoxy-3-methyl-1-butanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 0.7938000000000001 | RDKit |
| Molar Refractivity | 32.79079999999998 | RDKit |
