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Molecule
(2S)-2-Chloro-3-Methylbutanoic Acid
CAS: 26782-74-1 · C5H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26782-74-1
- Molecular Formula
- C5H9ClO2
- Molecular Mass
- 136.58 g/mol
Identifiers
CAS Registry Number
26782-74-1
SMILES
CC(C)[C@H](Cl)C(=O)O
InChI Key
DDTJFSPKEIAZAM-BYPYZUCNSA-N
InChI
InChI=1S/C5H9ClO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)/t4-/m0/s1
Names and Synonyms
- (2S)-2-Chloro-3-Methylbutanoic Acid Synonym
- Butanoic acid, 2-chloro-3-methyl-, (2S)- Synonym
- (S)-2-Chloro-3-methylbutyric acid Synonym
- (S)-(+)-2-Chloro-3-methylbutanoic acid Synonym
- (2S)-2-Chloro-3-methylbutanoic acid Synonym
- Butyric acid, 2-chloro-3-methyl-, (S)- Synonym
- Butanoic acid, 2-chloro-3-methyl-, (S)- Synonym
- (2S)-2-Chloro-3-methylbutanoic acid Synonym
- (S)-2-Chloro-3-methylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.58 g/mol | CAS Common Chemistry |
| 136.578 g/mol | RDKit | |
| 136.575 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 136.029107208 g/mol | RDKit |
| Boiling Point | 98 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 136.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9ClO2.
