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4-Methoxy-4-Methyl-2-Pentanone
CAS: 107-70-0 | C7H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-70-0
Molecular Formula:
C7H14O2
Molecular Weight:
130.18699999999998 g/mol
Names and Synonyms:
4-Methoxy-4-Methyl-2-Pentanone
NSC 48083
ME 6K
4-Methyl-4-methoxy-2-pentanone
2-Methoxy-2-methyl-4-pentanone
Pentoxone
Pent-Oxone Solvent
4-Methoxy-4-methyl-2-pentanone
2-Pentanone, 4-methoxy-4-methyl-
Identifiers:
SMILES:
COC(C)(C)CC(C)=O
InChI:
InChI=1S/C7H14O2/c1-6(8)5-7(2,3)9-4/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 | 130.19 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| cas-boiling-point | 147-163 °C None | Legacy Database |
| cas-canonical-smile | O=C(C)CC(OC)(C)C None | Legacy Database |
| cas-density | 0.9 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H14O2/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KOKPBCHLPVDQTK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Methoxy-4-methyl-2-pentanone None | Legacy Database |
| LogP | 1.3905 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.18699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.099379688 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.385999999999996 | RDKit |
