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2-(4-Methoxyphenoxy)Propionic Acid
CAS: 13794-15-5 | C10H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13794-15-5
Molecular Formula:
C10H12O4
Molecular Mass:
196.20 g/mol
Names and Synonyms:
2-(4-Methoxyphenoxy)Propionic Acid
Propanoic acid, 2-(4-methoxyphenoxy)-
Propionic acid, 2-(p-methoxyphenoxy)-
2-(4-Methoxyphenoxy)propanoic acid
Lactisol
2-(4-Methoxyphenoxy)propionic acid
NSC 352144
2-(p-Methoxyphenoxy)propionic acid
Identifiers:
SMILES:
COc1ccc(OC(C)C(=O)O)cc1
InChI:
InChI=1S/C10H12O4/c1-7(10(11)12)14-9-5-3-8(13-2)4-6-9/h3-7H,1-2H3,(H,11,12)
Key Properties
Boiling Point
173-175 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
90 °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 | |
| Boiling Point | 173-175 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(OC1=CC=C(OC)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4/c1-7(10(11)12)14-9-5-3-8(13-2)4-6-9/h3-7H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=MIEKOFWWHVOKQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C | CAS Common Chemistry |
| Name | 2-(4-Methoxyphenoxy)propionic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 1.5471 | RDKit |
| Molar Refractivity | 50.71980000000002 | RDKit |
