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Molecule
2,2-Dimethylbutanoic Acid
CAS: 595-37-9 · C6H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 595-37-9
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
595-37-9
SMILES
CCC(C)(C)C(=O)O
InChI Key
VUAXHMVRKOTJKP-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
Names and Synonyms
- 2,2-Dimethylbutanoic Acid Synonym
- Butanoic acid, 2,2-dimethyl- Synonym
- Butyric acid, 2,2-dimethyl- Synonym
- Butyric acid, α,α-dimethyl- Synonym
- 2,2-Dimethylbutanoic acid Synonym
- 2,2-Dimethylbutyric acid Synonym
- α,α-Dimethylbutyric acid Synonym
- Neohexanoic acid Synonym
- α,α-Dimethylbutanoic acid Synonym
- NSC 16045 Synonym
- NSC 741804 Synonym
- tert-Amylcarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999997 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9449 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 186 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=VUAXHMVRKOTJKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -14 °C | CAS Common Chemistry |
| Name | 2,2-Dimethylbutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | 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...
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200 ppm
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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 = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
