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Molecule
Caffeic Acid Phenethyl Ester
CAS: 104594-70-9 · C17H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104594-70-9
- Molecular Formula
- C17H16O4
- Molecular Mass
- 284.31 g/mol
Identifiers
CAS Registry Number
104594-70-9
SMILES
O=C(C=Cc1ccc(O)c(O)c1)OCCc1ccccc1
InChI Key
SWUARLUWKZWEBQ-UHFFFAOYSA-N
InChI
InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2
Names and Synonyms
- Caffeic Acid Phenethyl Ester Common Name
- 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 2-phenylethyl ester Synonym
- β-Phenylethyl caffeate Synonym
- 2-Phenylethyl caffeate Synonym
- Caffeic acid phenethyl ester Synonym
- CAPE Synonym
- 2-Phenylethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.31 g/mol | CAS Common Chemistry |
| 284.311 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Caffeic_acid_phenethyl_ester | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC=1C=CC=CC1)C=CC2=CC=C(O)C(O)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SWUARLUWKZWEBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-155 °C | CAS Common Chemistry |
| Name | Caffeic acid phenethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 2.8969000000000005 | RDKit |
| 2.8969 | RDKit | |
| Molar Refractivity | 79.91060000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 284.104858992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 284.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H16O4.
