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Molecule
Ethyl (R)-2-Hydroxy-4-Phenylbutyrate
CAS: 90315-82-5 · C12H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90315-82-5
- Molecular Formula
- C12H16O3
- Molecular Mass
- 208.26 g/mol
Identifiers
CAS Registry Number
90315-82-5
SMILES
CCOC(=O)[C@H](O)CCc1ccccc1
InChI Key
ZJYKSSGYDPNKQS-LLVKDONJSA-N
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
Names and Synonyms
- Ethyl (R)-2-Hydroxy-4-Phenylbutyrate Common Name
- Benzenebutanoic acid, α-hydroxy-, ethyl ester, (αR)- Synonym
- Benzenebutanoic acid, α-hydroxy-, ethyl ester, (R)- Synonym
- Ethyl (R)-2-hydroxy-4-phenylbutanoate Synonym
- Ethyl (R)-2-hydroxy-4-phenylbutyrate Synonym
- Ethyl (R)-4-phenyl-2-hydroxybutyrate Synonym
- Ethyl 2(R)-hydroxy-4-phenylbutyrate Synonym
- (R)-2-Hydroxy-4-phenylbutanoic acid ethyl ester Synonym
- (R)-Ethyl 4-phenyl-2-hydroxybutanoate Synonym
- Ethyl (2R)-2-hydroxy-4-phenylbutyrate Synonym
- (αR)-α-Hydroxybenzenebutanoic acid ethyl ester Synonym
- (R)-Ethyl 2-hydroxy-4-phenylbutanoic acid Synonym
- (R)-4-Phenyl-2-hydroxybutanoic acid ethyl ester Synonym
- (R)-Ethyl2-hydroxy-4-phenylbutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.26 g/mol | CAS Common Chemistry |
| 208.257 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 208.109944372 g/mol | RDKit |
| Boiling Point | 120 °C @ 1.0 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 208.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O3.
