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Molecule
Ethyl (R)-4-Cyano-3-Hydroxybutyrate
CAS: 141942-85-0 · C7H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141942-85-0
- Molecular Formula
- C7H11NO3
- Molecular Mass
- 157.17 g/mol
Identifiers
CAS Registry Number
141942-85-0
SMILES
CCOC(=O)C[C@H](O)CC#N
InChI Key
LOQFROBMBSKWQY-ZCFIWIBFSA-N
InChI
InChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1
Names and Synonyms
- Ethyl (R)-4-Cyano-3-Hydroxybutyrate Synonym
- Butanoic acid, 4-cyano-3-hydroxy-, ethyl ester, (3R)- Synonym
- Butanoic acid, 4-cyano-3-hydroxy-, ethyl ester, (R)- Synonym
- Ethyl (R)-4-cyano-3-hydroxybutyrate Synonym
- Ethyl (R)-4-cyano-3-hydroxybutanoate Synonym
- (3R)-4-Cyano-3-hydroxybutyric acid ethyl ester Synonym
- (R)-4-Cyano-3-hydroxybutyric acid ethyl ester Synonym
- (R)-Ethyl 4-cyano-3-hydroxybutanoate Synonym
- (R)-Ethyl-4-cyano-3-hydroxybutyrate Synonym
- (R)-4-Cyano-3-hydroxybutyric acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.17 g/mol | CAS Common Chemistry |
| 157.16899999999998 g/mol | RDKit | |
| 157.169 g/mol | RDKit | |
| Canonical SMILES | N#CCC(O)CC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LOQFROBMBSKWQY-ZCFIWIBFSA-N | CAS Common Chemistry |
| Name | Ethyl (R)-4-cyano-3-hydroxybutyrate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 70.32 Ų | RDKit |
| LogP | 0.2141800000000001 | RDKit |
| 0.2142 | RDKit | |
| Molar Refractivity | 37.4868 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 157.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 157.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11NO3.
