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Molecule
3-(3-Methoxyphenyl)Propionic Acid
CAS: 10516-71-9 · C10H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10516-71-9
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
10516-71-9
SMILES
COc1cccc(CCC(=O)O)c1
InChI Key
BJJQJLOZWBZEGA-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
Names and Synonyms
- 3-(3-Methoxyphenyl)Propionic Acid Systematic Name
- Benzenepropanoic acid, 3-methoxy- Synonym
- Hydrocinnamic acid, m-methoxy- Synonym
- 3-Methoxybenzenepropanoic acid Synonym
- 3-(m-Methoxyphenyl)propionic acid Synonym
- m-Methoxyhydrocinnamic acid Synonym
- 3-Methoxybenzenepropionic acid Synonym
- 3-Methoxydihydrocinnamic acid Synonym
- 3-(3-Methoxyphenyl)propanoic acid Synonym
- 3-(3-Methoxyphenyl)propionic acid Synonym
- NSC 78456 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.203 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC=1C=CC=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BJJQJLOZWBZEGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48-49 °C | CAS Common Chemistry |
| Name | 3-(3-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 |
| 1.66 | chempirical lib | |
| Molar Refractivity | 48.95080000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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 = 180.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
