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2,2-Dimethylbutanoic Acid
CAS: 595-37-9 | C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
595-37-9
Molecular Formula:
C6H12O2
Molecular Weight:
116.15999999999997 g/mol
Names and Synonyms:
2,2-Dimethylbutanoic Acid
Butanoic acid, 2,2-dimethyl-
Butyric acid, 2,2-dimethyl-
Butyric acid, α,α-dimethyl-
2,2-Dimethylbutanoic acid
2,2-Dimethylbutyric acid
α,α-Dimethylbutyric acid
Neohexanoic acid
α,α-Dimethylbutanoic acid
NSC 16045
NSC 741804
tert-Amylcarboxylic acid
Identifiers:
SMILES:
CCC(C)(C)C(=O)O
InChI:
InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
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 | 116.16 g/mol | Legacy Database |
| density | 0.94 g/cm³ | Legacy Database |
| cas-boiling-point | 186 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)C(C)(C)CC None | Legacy Database |
| cas-density | 0.9449 g/cm3 @ Temp: 0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=VUAXHMVRKOTJKP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -14 °C None | Legacy Database |
| cas-name | 2,2-Dimethylbutanoic acid None | Legacy Database |
| LogP | 1.5072 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.15999999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.70779999999998 | RDKit |
