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Caffeic Acid Phenethyl Ester
CAS: 104594-70-9 | C17H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104594-70-9
Molecular Formula:
C17H16O4
Molecular Mass:
284.31 g/mol
Names and Synonyms:
Caffeic Acid Phenethyl Ester
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 2-phenylethyl ester
β-Phenylethyl caffeate
2-Phenylethyl caffeate
Caffeic acid phenethyl ester
CAPE
2-Phenylethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
Identifiers:
SMILES:
O=C(C=Cc1ccc(O)c(O)c1)OCCc1ccccc1
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
Key Properties
Melting Point
153-155 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.31 g/mol | CAS Common Chemistry |
| 284.311 g/mol | RDKit | |
| 284.104858992 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 |
| Molar Refractivity | 79.91060000000003 | RDKit |
