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Butanoic Acid, 2,2-Dimethyl-3-Oxo-, Methyl Ester
CAS: 38923-57-8 | C7H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38923-57-8
Molecular Formula:
C7H12O3
Molecular Weight:
144.17 g/mol
Names and Synonyms:
Butanoic Acid, 2,2-Dimethyl-3-Oxo-, Methyl Ester
Butanoic acid, 2,2-dimethyl-3-oxo-, methyl ester
Methyl α,α-dimethylacetoacetate
Methyl 2,2-dimethyl-3-oxobutanoate
Methyl 2,2-dimethylacetoacetate
Methyl 2,2-dimethyl-3-oxobutyrate
NSC 93904
Identifiers:
SMILES:
COC(=O)C(C)(C)C(C)=O
InChI:
InChI=1S/C7H12O3/c1-5(8)7(2,3)6(9)10-4/h1-4H3
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 | 144.17 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| cas-boiling-point | 95-100 °C @ Press: 0.2 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)C(C(=O)C)(C)C None | Legacy Database |
| cas-density | 0.9955 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O3/c1-5(8)7(2,3)6(9)10-4/h1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LVSDLZIEHYYLTC-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Butanoic acid, 2,2-dimethyl-3-oxo-, methyl ester None | Legacy Database |
| LogP | 0.7746 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.17 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 43.370000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.477999999999994 | RDKit |
