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Molecule
Methyl 4,4-Dimethyl-3-Oxopentanoate
CAS: 55107-14-7 · C8H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55107-14-7
- Molecular Formula
- C8H14O3
- Molecular Mass
- 158.20 g/mol
Identifiers
CAS Registry Number
55107-14-7
SMILES
COC(=O)CC(=O)C(C)(C)C
InChI Key
XTXCFTMJPRXBBC-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-8(2,3)6(9)5-7(10)11-4/h5H2,1-4H3
Names and Synonyms
- Methyl 4,4-Dimethyl-3-Oxopentanoate Systematic Name
- Pentanoic acid, 4,4-dimethyl-3-oxo-, methyl ester Synonym
- Methyl pivaloylacetate Synonym
- Methyl 3-oxo-4,4-dimethylpentanoate Synonym
- Methyl 4,4-dimethyl-3-oxopentanoate Synonym
- Methyl 4,4-dimethyl-3-oxovalerate Synonym
- 4,4-Dimethyl-3-oxovaleric acid methyl ester Synonym
- Pivaloylacetic acid methyl ester Synonym
- Methyl tert-butylcarbonylacetate Synonym
- NSC 246205 Synonym
- 4,4-Dimethyl-3-oxopentanoic acid methyl ester Synonym
- 1-Methoxy-4,4-dimethyl-1,3-dioxopentane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.20 g/mol | CAS Common Chemistry |
| 158.19699999999997 g/mol | RDKit | |
| 158.197 g/mol | RDKit | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.1647 | RDKit |
| Molar Refractivity | 41.095000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 158.094294308 g/mol | RDKit |
| Boiling Point | 67-70 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 158.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O3.
