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Molecule
3,3-Dimethylbutanoic Acid
CAS: 1070-83-3 · C6H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1070-83-3
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
1070-83-3
SMILES
CC(C)(C)CC(=O)O
InChI Key
MLMQPDHYNJCQAO-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)
Names and Synonyms
- 3,3-Dimethylbutanoic Acid Systematic Name
- Butanoic acid, 3,3-dimethyl- Synonym
- Butyric acid, 3,3-dimethyl- Synonym
- Butyric acid, β,β-dimethyl- Synonym
- 3,3-Dimethylbutanoic acid Synonym
- 3,3-Dimethylbutyric acid Synonym
- tert-Butylacetic acid Synonym
- NSC 4537 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9303 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 190 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=MLMQPDHYNJCQAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 6.5 °C | CAS Common Chemistry |
| Name | 3,3-Dimethylbutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.5072 | RDKit |
| Molar Refractivity | 31.70779999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 116.083729624 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 = 116.16 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
