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Molecule
Phenethyl Cinnamate
CAS: 103-53-7 · C17H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-53-7
- Molecular Formula
- C17H16O2
- Molecular Mass
- 252.31 g/mol
Identifiers
CAS Registry Number
103-53-7
SMILES
O=C(C=Cc1ccccc1)OCCc1ccccc1
InChI Key
MJQVZIANGRDJBT-UHFFFAOYSA-N
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
Names and Synonyms
- Phenethyl Cinnamate Synonym
- 2-Propenoic acid, 3-phenyl-, 2-phenylethyl ester Synonym
- Cinnamic acid, phenethyl ester Synonym
- Benzylcarbinyl cinnamate Synonym
- Phenethyl cinnamate Synonym
- β-Phenylethyl cinnamate Synonym
- β-Phenethyl cinnamate Synonym
- 2-Phenylethyl cinnamate Synonym
- NSC 16962 Synonym
- 2-Phenylethyl 3-phenyl-2-propenoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.31 g/mol | CAS Common Chemistry |
| 252.313 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 |
| 3.4857 | RDKit | |
| Molar Refractivity | 76.58100000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 252.115029752 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 252.31 g/mol. Edit any field — others recompute live.
