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Molecule
2-Methoxy-5-Methyl-Β-Phenylbenzenepropanoic Acid
CAS: 109089-77-2 · C17H18O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109089-77-2
- Molecular Formula
- C17H18O3
- Molecular Mass
- 270.33 g/mol
Identifiers
CAS Registry Number
109089-77-2
SMILES
COc1ccc(C)cc1C(CC(=O)O)c1ccccc1
InChI Key
KSLPLDLDQANKOD-UHFFFAOYSA-N
InChI
InChI=1S/C17H18O3/c1-12-8-9-16(20-2)15(10-12)14(11-17(18)19)13-6-4-3-5-7-13/h3-10,14H,11H2,1-2H3,(H,18,19)
Names and Synonyms
- 2-Methoxy-5-Methyl-Β-Phenylbenzenepropanoic Acid Synonym
- Benzenepropanoic acid, 2-methoxy-5-methyl-β-phenyl- Synonym
- Hydrocinnamic acid, 2-methoxy-5-methyl-β-phenyl- Synonym
- 2-Methoxy-5-methyl-β-phenylbenzenepropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.33 g/mol | CAS Common Chemistry |
| 270.328 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(C=1C=CC=CC1)C2=CC(=CC=C2OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H18O3/c1-12-8-9-16(20-2)15(10-12)14(11-17(18)19)13-6-4-3-5-7-13/h3-10,14H,11H2,1-2H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=KSLPLDLDQANKOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-137 °C | CAS Common Chemistry |
| Name | 2-Methoxy-5-methyl-β-phenylbenzenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.6102200000000018 | RDKit |
| 3.6102 | RDKit | |
| Molar Refractivity | 78.26880000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 270.12559443600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 270.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H18O3.
