Back to Search
3-Benzyloxy-4-Methoxybenzoic Acid
CAS: 58452-00-9 | C15H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58452-00-9
Molecular Formula:
C15H14O4
Molecular Mass:
258.27 g/mol
Names and Synonyms:
3-Benzyloxy-4-Methoxybenzoic Acid
Benzoic acid, 4-methoxy-3-(phenylmethoxy)-
Benzoic acid, 3-(benzyloxy)-4-methoxy-
4-Methoxy-3-(phenylmethoxy)benzoic acid
3-Benzyloxy-4-methoxybenzoic acid
Identifiers:
SMILES:
COc1ccc(C(=O)O)cc1OCc1ccccc1
InChI:
InChI=1S/C15H14O4/c1-18-13-8-7-12(15(16)17)9-14(13)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,17)
Key Properties
Melting Point
108 °C @ Solvent: Ethanol
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 | 258.27 g/mol | CAS Common Chemistry |
| 258.27299999999997 g/mol | RDKit | |
| 258.089208928 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OC)C(OCC=2C=CC=CC2)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O4/c1-18-13-8-7-12(15(16)17)9-14(13)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=YPDXIGBSOBESNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3-Benzyloxy-4-methoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 2.9724000000000013 | RDKit |
| Molar Refractivity | 70.72730000000003 | RDKit |
