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Molecule
2-Bromo-3-Methylbutyric Acid
CAS: 565-74-2 · C5H9BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 565-74-2
- Molecular Formula
- C5H9BrO2
- Molecular Mass
- 181.03 g/mol
Identifiers
CAS Registry Number
565-74-2
SMILES
CC(C)C(Br)C(=O)O
InChI Key
UEBARDWJXBGYEJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H9BrO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)
Names and Synonyms
- 2-Bromo-3-Methylbutyric Acid Synonym
- Butanoic acid, 2-bromo-3-methyl- Synonym
- Butyric acid, 2-bromo-3-methyl- Synonym
- Isovaleric acid, α-bromo- Synonym
- 2-Bromo-3-methylbutanoic acid Synonym
- α-Bromoisovaleric acid Synonym
- 2-Bromo-3-methylbutyric acid Synonym
- 2-Bromoisovaleric acid Synonym
- DL-α-Bromo-β-methylbutyric acid Synonym
- (±)-2-Bromoisovaleric acid Synonym
- (±)-α-Bromoisopentanoic acid Synonym
- (±)-2-Bromo-3-methylbutyric acid Synonym
- (±)-2-Bromo-3-methylbutanoic acid Synonym
- NSC 167 Synonym
- NSC 6967 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.03 g/mol | CAS Common Chemistry |
| 181.029 g/mol | RDKit | |
| Boiling Point | 230 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(Br)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9BrO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=UEBARDWJXBGYEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44 °C | CAS Common Chemistry |
| Name | 2-Bromo-3-methylbutyric 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 | 1.4905000000000002 | RDKit |
| 1.4905 | RDKit | |
| Molar Refractivity | 35.18879999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 179.978591628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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100
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 181.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9BrO2.
