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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 Weight:
130.143 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)
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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 130.143 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 130.06299418 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 0.6861999999999999 | RDKit |
molecular_mass | 130.14 g/mol | Legacy Database |
cas-boiling-point | 189 °C None | Legacy Database |
cas-canonical-smile | O=C(O)C(=O)C(C)(C)C None | Legacy Database |
cas-inchi | InChI=1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9) None | Legacy Database |
cas-inchi-key | InChIKey=IAWVHZJZHDSEOC-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 90.5 °C None | Legacy Database |
cas-name | 3,3-Dimethyl-2-oxobutanoic acid None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 32.097799999999985 | RDKit |