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Molecule
3,4,5-Trimethoxycinnamic Acid
CAS: 90-50-6 · C12H14O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90-50-6
- Molecular Formula
- C12H14O5
- Molecular Mass
- 238.24 g/mol
Identifiers
CAS Registry Number
90-50-6
SMILES
COc1cc(C=CC(=O)O)cc(OC)c1OC
InChI Key
YTFVRYKNXDADBI-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)
Names and Synonyms
- 3,4,5-Trimethoxycinnamic Acid Synonym
- 2-Propenoic acid, 3-(3,4,5-trimethoxyphenyl)- Synonym
- Cinnamic acid, 3,4,5-trimethoxy- Synonym
- 3-(3,4,5-Trimethoxyphenyl)-2-propenoic acid Synonym
- 3,4,5-Trimethoxycinnamic acid Synonym
- O-Methylsinapic acid Synonym
- 3,4,5-Trimethoxyphenylacrylic acid Synonym
- 3-(3,4,5-Trimethoxyphenyl)propenoic acid Synonym
- NSC 66175 Synonym
- 3-(3,4,5-Trimethoxyphenyl)acrylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.24 g/mol | CAS Common Chemistry |
| 238.23899999999998 g/mol | RDKit | |
| 238.239 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC(OC)=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=YTFVRYKNXDADBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126.5-127 °C | CAS Common Chemistry |
| Name | 3,4,5-Trimethoxycinnamic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.99000000000001 Ų | RDKit |
| 64.99 Ų | RDKit | |
| LogP | 1.8101999999999998 | RDKit |
| 1.8102 | RDKit | |
| Molar Refractivity | 62.76780000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 238.084123548 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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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 = 238.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O5.
