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Ethyl (R)-2-Hydroxy-4-Phenylbutyrate
CAS: 90315-82-5 | C12H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90315-82-5
Molecular Formula:
C12H16O3
Molecular Mass:
208.26 g/mol
Names and Synonyms:
Ethyl (R)-2-Hydroxy-4-Phenylbutyrate
Benzenebutanoic acid, α-hydroxy-, ethyl ester, (αR)-
Benzenebutanoic acid, α-hydroxy-, ethyl ester, (R)-
Ethyl (R)-2-hydroxy-4-phenylbutanoate
Ethyl (R)-2-hydroxy-4-phenylbutyrate
Ethyl (R)-4-phenyl-2-hydroxybutyrate
Ethyl 2(R)-hydroxy-4-phenylbutyrate
(R)-2-Hydroxy-4-phenylbutanoic acid ethyl ester
(R)-Ethyl 4-phenyl-2-hydroxybutanoate
Ethyl (2R)-2-hydroxy-4-phenylbutyrate
(αR)-α-Hydroxybenzenebutanoic acid ethyl ester
(R)-Ethyl 2-hydroxy-4-phenylbutanoic acid
(R)-4-Phenyl-2-hydroxybutanoic acid ethyl ester
(R)-Ethyl2-hydroxy-4-phenylbutanoate
Identifiers:
SMILES:
CCOC(=O)[C@H](O)CCc1ccccc1
InChI:
InChI=1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m1/s1
Key Properties
Boiling Point
120 °C @ Press: 1.0 Torr
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 | 208.26 g/mol | CAS Common Chemistry |
| 208.257 g/mol | RDKit | |
| 208.109944372 g/mol | RDKit | |
| Boiling Point | 120 °C @ Press: 1.0 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(O)CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJYKSSGYDPNKQS-LLVKDONJSA-N | CAS Common Chemistry |
| Name | Ethyl (R)-2-hydroxy-4-phenylbutyrate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.5432 | RDKit |
| Molar Refractivity | 57.40280000000004 | RDKit |
