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Molecule
3-Methoxycinnamic Acid
CAS: 6099-04-3 · C10H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6099-04-3
- Molecular Formula
- C10H10O3
- Molecular Mass
- 178.19 g/mol
Identifiers
CAS Registry Number
6099-04-3
SMILES
COc1cccc(C=CC(=O)O)c1
InChI Key
LZPNXAULYJPXEH-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)
Names and Synonyms
- 3-Methoxycinnamic Acid Systematic Name
- 2-Propenoic acid, 3-(3-methoxyphenyl)- Synonym
- Cinnamic acid, m-methoxy- Synonym
- 3-(3-Methoxyphenyl)-2-propenoic acid Synonym
- m-Methoxycinnamic acid Synonym
- 3-Methoxycinnamic acid Synonym
- 3-(3-Methoxyphenyl)acrylic acid Synonym
- NSC 5234 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.19 g/mol | CAS Common Chemistry |
| 178.18699999999998 g/mol | RDKit | |
| 178.187 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC=1C=CC=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LZPNXAULYJPXEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100 °C | CAS Common Chemistry |
| Name | 3-Methoxycinnamic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.793 | RDKit |
| Molar Refractivity | 49.663800000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 178.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 178.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O3.
