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Tert-Amyl Methyl Ether
CAS: 994-05-8 | C6H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
994-05-8
Molecular Formula:
C6H14O
Molecular Weight:
102.17699999999998 g/mol
Names and Synonyms:
Tert-Amyl Methyl Ether
Methyl tert-amyl ether
TAME
TAME (ether)
t-Amyl methyl ether
tert-Pentyl methyl ether
Methyl 1,1-dimethylpropyl ether
1,1-Dimethylpropyl methyl ether
tert-Amyl methyl ether
2-Methyl-2-methoxybutane
Methyl tert-pentyl ether
2-Methoxy-2-methylbutane
Ether, methyl tert-pentyl
Butane, 2-methoxy-2-methyl-
Identifiers:
SMILES:
CCC(C)(C)OC
InChI:
InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3
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 | 102.18 g/mol | Legacy Database |
| density | 0.77 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Tert-Amyl_methyl_ether None | Legacy Database |
| cas-boiling-point | 86.3 °C None | Legacy Database |
| cas-canonical-smile | O(C)C(C)(C)CC None | Legacy Database |
| cas-density | 0.7703 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HVZJRWJGKQPSFL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | tert-Amyl methyl ether None | Legacy Database |
| wikipedia-name | tert-Amyl methyl ether None | Legacy Database |
| LogP | 1.8214000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.17699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.104465068 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.37899999999998 | RDKit |
