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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
Names and Synonyms:
Ethyl (R)-4-Cyano-3-Hydroxybutyrate
Butanoic acid, 4-cyano-3-hydroxy-, ethyl ester, (3R)-
Butanoic acid, 4-cyano-3-hydroxy-, ethyl ester, (R)-
Ethyl (R)-4-cyano-3-hydroxybutyrate
Ethyl (R)-4-cyano-3-hydroxybutanoate
(3R)-4-Cyano-3-hydroxybutyric acid ethyl ester
(R)-4-Cyano-3-hydroxybutyric acid ethyl ester
(R)-Ethyl 4-cyano-3-hydroxybutanoate
(R)-Ethyl-4-cyano-3-hydroxybutyrate
(R)-4-Cyano-3-hydroxybutyric acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C[C@H](O)CC#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
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 | 157.17 g/mol | CAS Common Chemistry |
| 157.16899999999998 g/mol | RDKit | |
| 157.073893212 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 |
| Molar Refractivity | 37.4868 | RDKit |
