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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
Names and Synonyms:
Cinnamyl Propionate
2-Propen-1-ol, 3-phenyl-, 1-propanoate
Cinnamyl alcohol, propionate
2-Propen-1-ol, 3-phenyl-, propanoate
Propionic acid, cinnamyl ester
Cinnamyl propionate
3-Phenyl-2-propen-1-yl propionate
NSC 46120
Identifiers:
SMILES:
CCC(=O)OCC=Cc1ccccc1
InChI:
InChI=1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3
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 | 190.24 g/mol | CAS Common Chemistry |
| 190.24200000000002 g/mol | RDKit | |
| 190.099379688 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 |
| Molar Refractivity | 56.726000000000035 | RDKit |
