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(2S)-2-Chloro-3-Methylbutanoic Acid
CAS: 26782-74-1 | C5H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26782-74-1
Molecular Formula:
C5H9ClO2
Molecular Mass:
136.58 g/mol
Names and Synonyms:
(2S)-2-Chloro-3-Methylbutanoic Acid
Butanoic acid, 2-chloro-3-methyl-, (2S)-
(S)-2-Chloro-3-methylbutyric acid
(S)-(+)-2-Chloro-3-methylbutanoic acid
(2S)-2-Chloro-3-methylbutanoic acid
Butyric acid, 2-chloro-3-methyl-, (S)-
Butanoic acid, 2-chloro-3-methyl-, (S)-
(2S)-2-Chloro-3-methylbutanoic acid
(S)-2-Chloro-3-methylbutanoic acid
Identifiers:
SMILES:
CC(C)[C@H](Cl)C(=O)O
InChI:
InChI=1S/C5H9ClO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)/t4-/m0/s1
Key Properties
Boiling Point
98 °C @ Press: 16 Torr
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 | 136.58 g/mol | CAS Common Chemistry |
| 136.578 g/mol | RDKit | |
| 136.029107208 g/mol | RDKit | |
| Boiling Point | 98 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(Cl)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9ClO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DDTJFSPKEIAZAM-BYPYZUCNSA-N | CAS Common Chemistry |
| Name | (2S)-2-Chloro-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 | 1.3344 | RDKit |
| Molar Refractivity | 32.11479999999999 | RDKit |
