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Molecule
3-(3,4,5-Trimethoxyphenyl)Propionic Acid
CAS: 25173-72-2 · C12H16O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 25173-72-2
- Molecular Formula
- C12H16O5
- Molecular Mass
- 240.25 g/mol
Identifiers
CAS Registry Number
25173-72-2
SMILES
COc1cc(CCC(=O)O)cc(OC)c1OC
InChI Key
ZCYXGVJUZBKJAI-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)
Names and Synonyms
- 3-(3,4,5-Trimethoxyphenyl)Propionic Acid Systematic Name
- Benzenepropanoic acid, 3,4,5-trimethoxy- Synonym
- Hydrocinnamic acid, 3,4,5-trimethoxy- Synonym
- 3,4,5-Trimethoxybenzenepropanoic acid Synonym
- 3,4,5-Trimethoxy-β-phenylpropionic acid Synonym
- 3,4,5-Trimethoxyphenylpropionic acid Synonym
- 3-(3,4,5-Trimethoxyphenyl)propanoic acid Synonym
- 3,4,5-Trimethoxyhydrocinnamic acid Synonym
- 3-(3,4,5-Trimethoxyphenyl)propionic acid Synonym
- NSC 169988 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.25 g/mol | CAS Common Chemistry |
| 240.255 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC1=CC(OC)=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ZCYXGVJUZBKJAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | 3-(3,4,5-Trimethoxyphenyl)propionic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.99000000000001 Ų | RDKit |
| 64.99 Ų | RDKit | |
| LogP | 1.7295999999999998 | RDKit |
| 1.7296 | RDKit | |
| 1.86 | chempirical lib | |
| Molar Refractivity | 62.05480000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 240.099773612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 240.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O5.
