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3,3-Dimethylbutanoic Acid
CAS: 1070-83-3 | C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1070-83-3
Molecular Formula:
C6H12O2
Molecular Weight:
116.15999999999998 g/mol
Names and Synonyms:
3,3-Dimethylbutanoic Acid
NSC 4537
tert-Butylacetic acid
3,3-Dimethylbutyric acid
3,3-Dimethylbutanoic acid
Butyric acid, β,β-dimethyl-
Butyric acid, 3,3-dimethyl-
Butanoic acid, 3,3-dimethyl-
Identifiers:
SMILES:
CC(C)(C)CC(=O)O
InChI:
InChI=1S/C6H12O2/c1-6(2,3)4-5(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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 116.16 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database | |
| cas-boiling-point | 190 °C | Legacy Database | |
| cas-canonical-smile | O=C(O)CC(C)(C)C | Legacy Database | |
| cas-density | 0.9303 g/cm3 @ Temp: 0 °C | Legacy Database | |
| cas-inchi | InChI=1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8) | Legacy Database | |
| cas-inchi-key | InChIKey=MLMQPDHYNJCQAO-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 6.5 °C | Legacy Database | |
| cas-name | 3,3-Dimethylbutanoic acid | Legacy Database | |
| LogP | 1.5072 | RDKit | |
| Molecular | Molecular Weight | 116.15999999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 116.083729624 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 37.3 Ų | RDKit |
| Molar | Molar Refractivity | 31.70779999999998 | RDKit |
