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2-Bromo-3-Methylbutyric Acid
CAS: 565-74-2 | C5H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
565-74-2
Molecular Formula:
C5H9BrO2
Molecular Mass:
181.03 g/mol
Names and Synonyms:
2-Bromo-3-Methylbutyric Acid
Butanoic acid, 2-bromo-3-methyl-
Butyric acid, 2-bromo-3-methyl-
Isovaleric acid, α-bromo-
2-Bromo-3-methylbutanoic acid
α-Bromoisovaleric acid
2-Bromo-3-methylbutyric acid
2-Bromoisovaleric acid
DL-α-Bromo-β-methylbutyric acid
(±)-2-Bromoisovaleric acid
(±)-α-Bromoisopentanoic acid
(±)-2-Bromo-3-methylbutyric acid
(±)-2-Bromo-3-methylbutanoic acid
NSC 167
NSC 6967
Identifiers:
SMILES:
CC(C)C(Br)C(=O)O
InChI:
InChI=1S/C5H9BrO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)
Key Properties
Boiling Point
230 °C
CAS Common Chemistry
Melting Point
44 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.03 g/mol | CAS Common Chemistry |
| 181.029 g/mol | RDKit | |
| 179.978591628 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 |
| Molar Refractivity | 35.18879999999999 | RDKit |
