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Molecule
Butanoic Acid, 4-Chloro-3-Hydroxy-, Ethyl Ester
CAS: 10488-69-4 · C6H11ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10488-69-4
- Molecular Formula
- C6H11ClO3
- Molecular Mass
- 166.60 g/mol
Identifiers
CAS Registry Number
10488-69-4
SMILES
CCOC(=O)CC(O)CCl
InChI Key
ZAJNMXDBJKCCAT-UHFFFAOYSA-N
InChI
InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3
Names and Synonyms
- Butanoic Acid, 4-Chloro-3-Hydroxy-, Ethyl Ester Systematic Name
- Butanoic acid, 4-chloro-3-hydroxy-, ethyl ester Synonym
- Butyric acid, 4-chloro-3-hydroxy-, ethyl ester Synonym
- Ethyl 4-chloro-3-hydroxybutyrate Synonym
- Ethyl γ-chloro-β-hydroxybutyrate Synonym
- Ethyl 4-chloro-3-hydroxybutanoate Synonym
- 4-Chloro-3-hydroxybutanoic acid ethyl ester Synonym
- (±)-Ethyl 4-chloro-3-hydroxybutyrate Synonym
- 4-Chloro-3-hydroxybutyric acid ethyl ester 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 | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1257 g/cm3 @ 16 °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 | CAS Common Chemistry |
| InChI Key | InChIKey=ZAJNMXDBJKCCAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136 °C | CAS Common Chemistry |
| Name | Butanoic acid, 4-chloro-3-hydroxy-, ethyl ester | 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 | 155-157 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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Quick conversion
MW = 166.60 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11ClO3.
