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Methyl 4,4-Dimethyl-3-Oxopentanoate
CAS: 55107-14-7 | C8H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55107-14-7
Molecular Formula:
C8H14O3
Molecular Mass:
158.20 g/mol
Names and Synonyms:
Methyl 4,4-Dimethyl-3-Oxopentanoate
Pentanoic acid, 4,4-dimethyl-3-oxo-, methyl ester
Methyl pivaloylacetate
Methyl 3-oxo-4,4-dimethylpentanoate
Methyl 4,4-dimethyl-3-oxopentanoate
Methyl 4,4-dimethyl-3-oxovalerate
4,4-Dimethyl-3-oxovaleric acid methyl ester
Pivaloylacetic acid methyl ester
Methyl tert-butylcarbonylacetate
NSC 246205
4,4-Dimethyl-3-oxopentanoic acid methyl ester
1-Methoxy-4,4-dimethyl-1,3-dioxopentane
Identifiers:
SMILES:
COC(=O)CC(=O)C(C)(C)C
InChI:
InChI=1S/C8H14O3/c1-8(2,3)6(9)5-7(10)11-4/h5H2,1-4H3
Key Properties
Boiling Point
67-70 °C @ Press: 13 Torr
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 | 158.20 g/mol | CAS Common Chemistry |
| 158.19699999999997 g/mol | RDKit | |
| 158.094294308 g/mol | RDKit | |
| Boiling Point | 67-70 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC(=O)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O3/c1-8(2,3)6(9)5-7(10)11-4/h5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XTXCFTMJPRXBBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 4,4-dimethyl-3-oxopentanoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.1647 | RDKit |
| Molar Refractivity | 41.095000000000006 | RDKit |
