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 Weight:
118.17599999999999 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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 118.18 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| cas-boiling-point | 175 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | OCCC(OC)(C)C None | Legacy Database |
| cas-density | 0.9220 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H14O2/c1-6(2,8-3)4-5-7/h7H,4-5H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MFKRHJVUCZRDTF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methoxy-3-methyl-1-butanol None | Legacy Database |
| LogP | 0.7938000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.17599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.099379688 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.79079999999998 | RDKit |
