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Molecule
Methyl (2R)-2-(4-Hydroxyphenoxy)Propanoate
CAS: 96562-58-2 · C10H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96562-58-2
- Molecular Formula
- C10H12O4
- Molecular Mass
- 196.20 g/mol
Identifiers
CAS Registry Number
96562-58-2
SMILES
COC(=O)[C@@H](C)Oc1ccc(O)cc1
InChI Key
UUYSCNGPNOYZMC-SSDOTTSWSA-N
InChI
InChI=1S/C10H12O4/c1-7(10(12)13-2)14-9-5-3-8(11)4-6-9/h3-7,11H,1-2H3/t7-/m1/s1
Names and Synonyms
- Methyl (2R)-2-(4-Hydroxyphenoxy)Propanoate Common Name
- Propanoic acid, 2-(4-hydroxyphenoxy)-, methyl ester, (2R)- Synonym
- Propanoic acid, 2-(4-hydroxyphenoxy)-, methyl ester, (R)- Synonym
- Methyl (2R)-2-(4-hydroxyphenoxy)propanoate Synonym
- Methyl (+)-2-(4-hydroxyphenoxy)propionate Synonym
- (R)-2-(4-Hydroxyphenoxy)propionic acid methyl ester Synonym
- Methyl (R)-2-(4-hydroxyphenoxy)propionate Synonym
- Methyl (R)-(+)-2-(4-hydroxyphenoxy)propionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.20 g/mol | CAS Common Chemistry |
| 196.202 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(OC1=CC=C(O)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4/c1-7(10(12)13-2)14-9-5-3-8(11)4-6-9/h3-7,11H,1-2H3/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UUYSCNGPNOYZMC-SSDOTTSWSA-N | CAS Common Chemistry |
| Melting Point | 62-64 °C | CAS Common Chemistry |
| Name | Methyl (2R)-2-(4-hydroxyphenoxy)propanoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 1.3324999999999998 | RDKit |
| 1.3325 | RDKit | |
| 1.37 | chempirical lib | |
| Molar Refractivity | 50.21280000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 196.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 196.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O4.
