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Molecule
Ethyl (3S)-4-Chloro-3-Hydroxybutanoate
CAS: 86728-85-0 · C6H11ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86728-85-0
- Molecular Formula
- C6H11ClO3
- Molecular Mass
- 166.60 g/mol
Identifiers
CAS Registry Number
86728-85-0
SMILES
CCOC(=O)C[C@H](O)CCl
InChI Key
ZAJNMXDBJKCCAT-YFKPBYRVSA-N
InChI
InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1
Names and Synonyms
- Ethyl (3S)-4-Chloro-3-Hydroxybutanoate Common Name
- Butanoic acid, 4-chloro-3-hydroxy-, ethyl ester, (3S)- Synonym
- Butanoic acid, 4-chloro-3-hydroxy-, ethyl ester, (S)- Synonym
- Ethyl (3S)-4-chloro-3-hydroxybutanoate Synonym
- Ethyl (S)-γ-chloro-β-hydroxybutyrate Synonym
- Ethyl (3S)-4-chloro-3-hydroxybutyrate Synonym
- Ethyl (S)-4-chloro-3-hydroxybutyrate Synonym
- (3S)-4-Chloro-3-hydroxybutyric acid ethyl ester Synonym
- Ethyl (S)-4-chloro-3-hydroxybutanoate Synonym
- (S)-4-Chloro-3-hydroxybutanoic acid ethyl ester Synonym
- Ethyl (S)-(+)-4-chloro-3-hydroxybutanoate Synonym
- (-)-Ethyl 4-chloro-3-hydroxybutyrate Synonym
- Ethyl (3S)-4-chloro-3-hydroxybutanoate Synonym
- (-)-Ethyl (s)-4-chloro-3-hydroxybutyrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.60 g/mol | CAS Common Chemistry |
| 166.60399999999998 g/mol | RDKit | |
| 166.604 g/mol | RDKit | |
| 166.601 g/mol | chempirical lib | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0297 g/cm3 @ 25.00 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)CC(O)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZAJNMXDBJKCCAT-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | Ethyl (3S)-4-chloro-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 | 0.5393000000000001 | RDKit |
| 0.5393 | RDKit | |
| Molar Refractivity | 37.976800000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 166.039671892 g/mol | RDKit |
| Boiling Point | 95 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 166.60 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11ClO3.
