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Molecule
Cinnamyl Propionate
CAS: 103-56-0 · C12H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103-56-0
- Molecular Formula
- C12H14O2
- Molecular Mass
- 190.24 g/mol
Identifiers
CAS Registry Number
103-56-0
SMILES
CCC(=O)OCC=Cc1ccccc1
InChI Key
KGDJMNKPBUNHGY-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3
Names and Synonyms
- Cinnamyl Propionate Synonym
- 2-Propen-1-ol, 3-phenyl-, 1-propanoate Synonym
- Cinnamyl alcohol, propionate Synonym
- 2-Propen-1-ol, 3-phenyl-, propanoate Synonym
- Propionic acid, cinnamyl ester Synonym
- Cinnamyl propionate Synonym
- 3-Phenyl-2-propen-1-yl propionate Synonym
- NSC 46120 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.24 g/mol | CAS Common Chemistry |
| 190.24200000000002 g/mol | RDKit | |
| 190.242 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=CC=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KGDJMNKPBUNHGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cinnamyl propionate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.6530000000000014 | RDKit |
| 2.653 | RDKit | |
| Molar Refractivity | 56.726000000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 190.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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20
0 ppm
| 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 = 190.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O2.
