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Molecule
Ethyl Cinnamate
CAS: 103-36-6 · C11H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-36-6
- Molecular Formula
- C11H12O2
- Molecular Mass
- 176.21 g/mol
Identifiers
CAS Registry Number
103-36-6
SMILES
CCOC(=O)C=Cc1ccccc1
InChI Key
KBEBGUQPQBELIU-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3
Names and Synonyms
- Ethyl Cinnamate Synonym
- 2-Propenoic acid, 3-phenyl-, ethyl ester Synonym
- Cinnamic acid, ethyl ester Synonym
- Ethyl cinnamate Synonym
- Ethyl 3-phenylacrylate Synonym
- Ethyl 3-phenyl-2-propenoate Synonym
- Ethyl benzylideneacetate Synonym
- 3-Phenyl-2-propenoic acid ethyl ester Synonym
- NSC 6773 Synonym
- SemaSORB 9827 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Ethyl cinnamate | CAS Common Chemistry |
| Molecular Mass | 176.21 g/mol | CAS Common Chemistry |
| 176.215 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0490 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_cinnamate | CAS Common Chemistry |
| Boiling Point | 271 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KBEBGUQPQBELIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7 °C | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2629 | RDKit |
| Molar Refractivity | 52.10900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 176.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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Quick conversion
MW = 176.21 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O2.
