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3-(2-Methoxyphenyl)Propionic Acid
CAS: 6342-77-4 | C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6342-77-4
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
3-(2-Methoxyphenyl)Propionic Acid
Benzenepropanoic acid, 2-methoxy-
Hydrocinnamic acid, o-methoxy-
2-Methoxybenzenepropanoic acid
2-Methoxydihydrocinnamic acid
o-Methoxybenzenepropionic acid
o-Methoxydihydrocinnamic acid
3-(2-Methoxyphenyl)propionic acid
Guaiacylpropionic acid
3-(o-Methoxyphenyl)propionic acid
3-(2-Methoxyphenyl)propanoic acid
NSC 46646
3-[2-(Methyloxy)phenyl]propanoic acid
Identifiers:
SMILES:
COc1ccccc1CCC(=O)O
InChI:
InChI=1S/C10H12O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
Key Properties
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 | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999997 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC=1C=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=XSZSNLOPIWWFHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C | CAS Common Chemistry |
| Name | 3-(2-Methoxyphenyl)propionic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.7124 | RDKit |
| Molar Refractivity | 48.95080000000002 | RDKit |
