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Molecule
4-Benzyloxy-3,5-Dimethylbenzoic Acid
CAS: 97888-80-7 · C16H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97888-80-7
- Molecular Formula
- C16H16O3
- Molecular Mass
- 256.30 g/mol
Identifiers
CAS Registry Number
97888-80-7
SMILES
Cc1cc(C(=O)O)cc(C)c1OCc1ccccc1
InChI Key
JABUPJCJZZNUFK-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Benzyloxy-3,5-Dimethylbenzoic Acid Systematic Name
- Benzoic acid, 3,5-dimethyl-4-(phenylmethoxy)- Synonym
- 3,5-Dimethyl-4-(phenylmethoxy)benzoic acid Synonym
- 4-Benzyloxy-3,5-dimethylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.30 g/mol | CAS Common Chemistry |
| 256.301 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 |
| 3.5806 | RDKit | |
| Molar Refractivity | 73.64930000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 256.10994437200003 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
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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 = 256.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16O3.
