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4-Benzyloxy-3,5-Dimethylbenzoic Acid
CAS: 97888-80-7 | C16H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97888-80-7
Molecular Formula:
C16H16O3
Molecular Mass:
256.30 g/mol
Names and Synonyms:
4-Benzyloxy-3,5-Dimethylbenzoic Acid
Benzoic acid, 3,5-dimethyl-4-(phenylmethoxy)-
3,5-Dimethyl-4-(phenylmethoxy)benzoic acid
4-Benzyloxy-3,5-dimethylbenzoic acid
Identifiers:
SMILES:
Cc1cc(C(=O)O)cc(C)c1OCc1ccccc1
InChI:
InChI=1S/C16H16O3/c1-11-8-14(16(17)18)9-12(2)15(11)19-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,18)
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 | 256.30 g/mol | CAS Common Chemistry |
| 256.301 g/mol | RDKit | |
| 256.10994437200003 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C(OCC=2C=CC=CC2)=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O3/c1-11-8-14(16(17)18)9-12(2)15(11)19-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=JABUPJCJZZNUFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Benzyloxy-3,5-dimethylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.5806400000000016 | RDKit |
| Molar Refractivity | 73.64930000000004 | RDKit |
