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Molecule
Ethyl (3S)-4-Bromo-3-Hydroxybutanoate
CAS: 95537-36-3 · C6H11BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95537-36-3
- Molecular Formula
- C6H11BrO3
- Molecular Mass
- 211.05 g/mol
Identifiers
CAS Registry Number
95537-36-3
SMILES
CCOC(=O)C[C@H](O)CBr
InChI Key
AIZRKZQHJNWBEI-YFKPBYRVSA-N
InChI
InChI=1S/C6H11BrO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1
Names and Synonyms
- Ethyl (3S)-4-Bromo-3-Hydroxybutanoate Common Name
- Butanoic acid, 4-bromo-3-hydroxy-, ethyl ester, (3S)- Synonym
- Butanoic acid, 4-bromo-3-hydroxy-, ethyl ester, (S)- Synonym
- Ethyl (3S)-4-bromo-3-hydroxybutanoate Synonym
- (S)-4-Bromo-3-hydroxybutanoic acid ethyl ester Synonym
- (-)-Ethyl 4-bromo-3-hydroxybutyrate Synonym
- Ethyl (3S)-4-bromo-3-hydroxybutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.05 g/mol | CAS Common Chemistry |
| 211.05499999999998 g/mol | RDKit | |
| 211.055 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CC(O)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C6H11BrO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AIZRKZQHJNWBEI-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | Ethyl (3S)-4-bromo-3-hydroxybutanoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.6954000000000002 | RDKit |
| 0.6954 | RDKit | |
| Molar Refractivity | 41.05080000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 209.989156312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 211.05 g/mol. Edit any field — others recompute live.
