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Molecule
3,3-Dimethyl-2-Oxobutanoic Acid
CAS: 815-17-8 · C6H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 815-17-8
- Molecular Formula
- C6H10O3
- Molecular Mass
- 130.14 g/mol
Identifiers
CAS Registry Number
815-17-8
SMILES
CC(C)(C)C(=O)C(=O)O
InChI Key
IAWVHZJZHDSEOC-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)
Names and Synonyms
- 3,3-Dimethyl-2-Oxobutanoic Acid Synonym
- Butanoic acid, 3,3-dimethyl-2-oxo- Synonym
- Butyric acid, 3,3-dimethyl-2-oxo- Synonym
- Butyric acid, β,β-dimethyl-α-oxo- Synonym
- 3,3-Dimethyl-2-oxobutanoic acid Synonym
- tert-Butylglyoxylic acid Synonym
- Trimethylpyruvic acid Synonym
- 3,3-Dimethyl-2-oxobutyric acid Synonym
- 2-Oxo-3,3-dimethylbutanoic acid Synonym
- Trimethylpyroracemic acid Synonym
- NSC 16648 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.14 g/mol | CAS Common Chemistry |
| 130.143 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 |
| 54.37 Ų | RDKit | |
| LogP | 0.6861999999999999 | RDKit |
| 0.6862 | RDKit | |
| Molar Refractivity | 32.097799999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 130.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 130.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O3.
