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Molecule
Sinapinic Acid
CAS: 530-59-6 · C11H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 530-59-6
- Molecular Formula
- C11H12O5
- Molecular Mass
- 224.21 g/mol
Identifiers
CAS Registry Number
530-59-6
SMILES
COc1cc(C=CC(=O)O)cc(OC)c1O
InChI Key
PCMORTLOPMLEFB-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)
Names and Synonyms
- Sinapinic Acid Synonym
- 2-Propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)- Synonym
- Cinnamic acid, 4-hydroxy-3,5-dimethoxy- Synonym
- 3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid Synonym
- Sinapic acid Synonym
- 4-Hydroxy-3,5-dimethoxycinnamic acid Synonym
- 3,5-Dimethoxy-4-hydroxycinnamic acid Synonym
- Sinapinic acid Synonym
- Synapitic acid Synonym
- NSC 59261 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.21 g/mol | CAS Common Chemistry |
| 224.212 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sinapinic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=PCMORTLOPMLEFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193.6-195.6 °C (decomp) | CAS Common Chemistry |
| Name | Sinapic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.99000000000001 Ų | RDKit |
| 75.99 Ų | RDKit | |
| LogP | 1.5071999999999999 | RDKit |
| 1.5072 | RDKit | |
| Molar Refractivity | 57.88060000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 224.068473484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
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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 = 224.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O5.
