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Molecule
Caffeic Acid
CAS: 331-39-5 · C9H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 331-39-5
- Molecular Formula
- C9H8O4
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
331-39-5
SMILES
O=C(O)C=Cc1ccc(O)c(O)c1
InChI Key
QAIPRVGONGVQAS-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)
Names and Synonyms
- Caffeic Acid Common Name
- 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)- Synonym
- Cinnamic acid, 3,4-dihydroxy- Synonym
- 3-(3,4-Dihydroxyphenyl)-2-propenoic acid Synonym
- Caffeic acid Synonym
- 3,4-Dihydroxycinnamic acid Synonym
- 3-(3,4-Dihydroxyphenyl)propenoic acid Synonym
- 4-(2-Carboxyethenyl)-1,2-dihydroxybenzene Synonym
- 4-(2′-Carboxyvinyl)-1,2-dihydroxybenzene Synonym
- 3,4-Dihydroxybenzeneacrylic acid Synonym
- NSC 57197 Synonym
- NSC 623438 Synonym
- DHCA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.159 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=QAIPRVGONGVQAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225 °C (decomp) | CAS Common Chemistry |
| Name | Caffeic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 1.1956 | RDKit |
| Molar Refractivity | 46.441400000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 180.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
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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 = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O4.
