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3,3-Dimethyl-2-Oxobutanoic Acid
CAS: 815-17-8 | C6H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
815-17-8
Molecular Formula:
C6H10O3
Molecular Mass:
130.14 g/mol
Names and Synonyms:
3,3-Dimethyl-2-Oxobutanoic Acid
Butanoic acid, 3,3-dimethyl-2-oxo-
Butyric acid, 3,3-dimethyl-2-oxo-
Butyric acid, β,β-dimethyl-α-oxo-
3,3-Dimethyl-2-oxobutanoic acid
tert-Butylglyoxylic acid
Trimethylpyruvic acid
3,3-Dimethyl-2-oxobutyric acid
2-Oxo-3,3-dimethylbutanoic acid
Trimethylpyroracemic acid
NSC 16648
Identifiers:
SMILES:
CC(C)(C)C(=O)C(=O)O
InChI:
InChI=1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)
Key Properties
Boiling Point
189 °C
CAS Common Chemistry
Melting Point
90.5 °C
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 | 130.14 g/mol | CAS Common Chemistry |
| 130.143 g/mol | RDKit | |
| 130.06299418 g/mol | RDKit | |
| Boiling Point | 189 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=O)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=IAWVHZJZHDSEOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90.5 °C | CAS Common Chemistry |
| Name | 3,3-Dimethyl-2-oxobutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 0.6861999999999999 | RDKit |
| Molar Refractivity | 32.097799999999985 | RDKit |
