Back to Search
(2S)-2-Bromo-3-Methylbutanoic Acid
CAS: 26782-75-2 | C5H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26782-75-2
Molecular Formula:
C5H9BrO2
Molecular Mass:
181.03 g/mol
Names and Synonyms:
(2S)-2-Bromo-3-Methylbutanoic Acid
Butanoic acid, 2-bromo-3-methyl-, (2S)-
Butanoic acid, 2-bromo-3-methyl-, (S)-
Butyric acid, 2-bromo-3-methyl-, (S)-
(2S)-2-Bromo-3-methylbutanoic acid
(S)-2-Bromo-3-methylbutyric acid
(S)-2-Bromoisovaleric acid
(-)-2-Bromo-3-methylbutyric acid
(S)-2-Bromo-3-methylbutanoic acid
(2S)-2-Bromo-3-methylbutanoic acid
Identifiers:
SMILES:
CC(C)[C@H](Br)C(=O)O
InChI:
InChI=1S/C5H9BrO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)/t4-/m0/s1
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 | |
| 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)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UEBARDWJXBGYEJ-BYPYZUCNSA-N | CAS Common Chemistry |
| Name | (2S)-2-Bromo-3-methylbutanoic 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 |
