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Molecule
2-(4-Methoxyphenoxy)Propionic Acid
CAS: 13794-15-5 · C10H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13794-15-5
- Molecular Formula
- C10H12O4
- Molecular Mass
- 196.20 g/mol
Identifiers
CAS Registry Number
13794-15-5
SMILES
COc1ccc(OC(C)C(=O)O)cc1
InChI Key
MIEKOFWWHVOKQX-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-(4-Methoxyphenoxy)Propionic Acid Synonym
- Propanoic acid, 2-(4-methoxyphenoxy)- Synonym
- Propionic acid, 2-(p-methoxyphenoxy)- Synonym
- 2-(4-Methoxyphenoxy)propanoic acid Synonym
- Lactisol Synonym
- 2-(4-Methoxyphenoxy)propionic acid Synonym
- NSC 352144 Synonym
- 2-(p-Methoxyphenoxy)propionic acid 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(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 |
| 55.76 Ų | RDKit | |
| LogP | 1.5471 | RDKit |
| Molar Refractivity | 50.71980000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 196.073558864 g/mol | RDKit |
| Boiling Point | 173-175 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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.
