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Phenethyl Cinnamate
CAS: 103-53-7 | C17H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-53-7
Molecular Formula:
C17H16O2
Molecular Mass:
252.31 g/mol
Names and Synonyms:
Phenethyl Cinnamate
2-Propenoic acid, 3-phenyl-, 2-phenylethyl ester
Cinnamic acid, phenethyl ester
Benzylcarbinyl cinnamate
Phenethyl cinnamate
β-Phenylethyl cinnamate
β-Phenethyl cinnamate
2-Phenylethyl cinnamate
NSC 16962
2-Phenylethyl 3-phenyl-2-propenoate
Identifiers:
SMILES:
O=C(C=Cc1ccccc1)OCCc1ccccc1
InChI:
InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2
Key Properties
Melting Point
54 °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 | 252.31 g/mol | CAS Common Chemistry |
| 252.313 g/mol | RDKit | |
| 252.115029752 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC=1C=CC=CC1)C=CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MJQVZIANGRDJBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | Phenethyl cinnamate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.4857000000000022 | RDKit |
| Molar Refractivity | 76.58100000000005 | RDKit |
