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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
Names and Synonyms:
Methyl (2R)-2-(4-Hydroxyphenoxy)Propanoate
Propanoic acid, 2-(4-hydroxyphenoxy)-, methyl ester, (2R)-
Propanoic acid, 2-(4-hydroxyphenoxy)-, methyl ester, (R)-
Methyl (2R)-2-(4-hydroxyphenoxy)propanoate
Methyl (+)-2-(4-hydroxyphenoxy)propionate
(R)-2-(4-Hydroxyphenoxy)propionic acid methyl ester
Methyl (R)-2-(4-hydroxyphenoxy)propionate
Methyl (R)-(+)-2-(4-hydroxyphenoxy)propionate
Identifiers:
SMILES:
COC(=O)[C@@H](C)Oc1ccc(O)cc1
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
Key Properties
Melting Point
62-64 °C
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 | 196.20 g/mol | CAS Common Chemistry |
| 196.202 g/mol | RDKit | |
| 196.073558864 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 |
| LogP | 1.3324999999999998 | RDKit |
| Molar Refractivity | 50.21280000000003 | RDKit |
