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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
Names and Synonyms:
3-(3,4,5-Trimethoxyphenyl)Propionic Acid
Benzenepropanoic acid, 3,4,5-trimethoxy-
Hydrocinnamic acid, 3,4,5-trimethoxy-
3,4,5-Trimethoxybenzenepropanoic acid
3,4,5-Trimethoxy-β-phenylpropionic acid
3,4,5-Trimethoxyphenylpropionic acid
3-(3,4,5-Trimethoxyphenyl)propanoic acid
3,4,5-Trimethoxyhydrocinnamic acid
3-(3,4,5-Trimethoxyphenyl)propionic acid
NSC 169988
Identifiers:
SMILES:
COc1cc(CCC(=O)O)cc(OC)c1OC
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)
Key Properties
Melting Point
98 °C
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 | 240.25 g/mol | CAS Common Chemistry |
| 240.255 g/mol | RDKit | |
| 240.099773612 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 |
| LogP | 1.7295999999999998 | RDKit |
| Molar Refractivity | 62.05480000000004 | RDKit |
