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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 Mass:
130.19 g/mol
Names and Synonyms:
4-Methoxy-4-Methyl-2-Pentanone
2-Pentanone, 4-methoxy-4-methyl-
4-Methoxy-4-methyl-2-pentanone
Pent-Oxone Solvent
Pentoxone
2-Methoxy-2-methyl-4-pentanone
4-Methyl-4-methoxy-2-pentanone
ME 6K
NSC 48083
Identifiers:
SMILES:
COC(C)(C)CC(C)=O
InChI:
InChI=1S/C7H14O2/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3
Key Properties
Boiling Point
147-163 °C
CAS Common Chemistry
Density
0.90 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 | 130.19 g/mol | CAS Common Chemistry |
| 130.18699999999998 g/mol | RDKit | |
| 130.099379688 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 147-163 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CC(OC)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O2/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KOKPBCHLPVDQTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methoxy-4-methyl-2-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.3905 | RDKit |
| Molar Refractivity | 36.385999999999996 | RDKit |
