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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
Names and Synonyms:
Ethyl (3S)-4-Chloro-3-Hydroxybutanoate
Butanoic acid, 4-chloro-3-hydroxy-, ethyl ester, (3S)-
Butanoic acid, 4-chloro-3-hydroxy-, ethyl ester, (S)-
Ethyl (3S)-4-chloro-3-hydroxybutanoate
Ethyl (S)-γ-chloro-β-hydroxybutyrate
Ethyl (3S)-4-chloro-3-hydroxybutyrate
Ethyl (S)-4-chloro-3-hydroxybutyrate
(3S)-4-Chloro-3-hydroxybutyric acid ethyl ester
Ethyl (S)-4-chloro-3-hydroxybutanoate
(S)-4-Chloro-3-hydroxybutanoic acid ethyl ester
Ethyl (S)-(+)-4-chloro-3-hydroxybutanoate
(-)-Ethyl 4-chloro-3-hydroxybutyrate
Ethyl (3S)-4-chloro-3-hydroxybutanoate
(-)-Ethyl (s)-4-chloro-3-hydroxybutyrate
Identifiers:
SMILES:
CCOC(=O)C[C@H](O)CCl
InChI:
InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1
Key Properties
Boiling Point
95 °C @ Press: 3 Torr
CAS Common Chemistry
Density
1.03 g/cm³
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 | 166.60 g/mol | CAS Common Chemistry |
| 166.60399999999998 g/mol | RDKit | |
| 166.039671892 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0297 g/cm3 @ Temp: 25.00 °C | CAS Common Chemistry | |
| Boiling Point | 95 °C @ Press: 3 Torr | 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 |
| Molar Refractivity | 37.976800000000004 | RDKit |
