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Molecule
Ethyl 3-Hydroxybutyrate
CAS: 5405-41-4 · C6H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5405-41-4
- Molecular Formula
- C6H12O3
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
5405-41-4
SMILES
CCOC(=O)CC(C)O
InChI Key
OMSUIQOIVADKIM-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3
Names and Synonyms
- Ethyl 3-Hydroxybutyrate Common Name
- Butanoic acid, 3-hydroxy-, ethyl ester Synonym
- Butyric acid, 3-hydroxy-, ethyl ester Synonym
- Butyric acid, β-hydroxy-, ethyl ester Synonym
- Ethyl 3-hydroxybutyrate Synonym
- Ethyl 3-hydroxybutanoate Synonym
- Ethyl β-hydroxybutyrate Synonym
- 3-Hydroxybutanoic acid ethyl ester Synonym
- 3-Hydroxybutyric acid ethyl ester Synonym
- Ethyl DL-3-hydroxybutyrate Synonym
- (±)-3-Hydroxybutanoic acid ethyl ester Synonym
- (±)-Ethyl 3-hydroxybutyrate Synonym
- Ethyl (±)-3-hydroxybutanoate Synonym
- NSC 42916 Synonym
- NSC 8115 Synonym
- DL-3-Hydroxy-n-butyrate ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.017 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 185 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OMSUIQOIVADKIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-hydroxybutyrate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.3204000000000001 | RDKit |
| 0.3204 | RDKit | |
| Molar Refractivity | 32.930799999999984 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 132.078644244 g/mol | RDKit |
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 = 132.16 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O3.
