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Molecule
Isoferulic Acid
CAS: 537-73-5 · C10H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 537-73-5
- Molecular Formula
- C10H10O4
- Molecular Mass
- 194.19 g/mol
Identifiers
CAS Registry Number
537-73-5
SMILES
COc1ccc(C=CC(=O)O)cc1O
InChI Key
QURCVMIEKCOAJU-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)
Names and Synonyms
- Isoferulic Acid Synonym
- 2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)- Synonym
- Cinnamic acid, 3-hydroxy-4-methoxy- Synonym
- 3-(3-Hydroxy-4-methoxyphenyl)-2-propenoic acid Synonym
- Hesperetic acid Synonym
- Isoferulic acid Synonym
- 3-Hydroxy-4-methoxycinnamic acid Synonym
- NSC 51987 Synonym
- 4-Methoxycaffeic acid Synonym
- 4-O-Methylcaffeic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999998 g/mol | RDKit | |
| 194.186 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isoferulic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=CC1=CC=C(OC)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=QURCVMIEKCOAJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Isoferulic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 1.4986 | RDKit |
| Molar Refractivity | 51.328600000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 194.0579088 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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20
0 ppm
| 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 = 194.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O4.
