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Propyl Cinnamate
CAS: 7778-83-8 | C12H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7778-83-8
Molecular Formula:
C12H14O2
Molecular Mass:
190.24 g/mol
Names and Synonyms:
Propyl Cinnamate
2-Propenoic acid, 3-phenyl-, propyl ester
Cinnamic acid, propyl ester
Propyl cinnamate
n-Propyl cinnamate
Propyl 3-phenylacrylate
NSC 406146
Propyl 3-phenyl-2-acrylate
Identifiers:
SMILES:
CCCOC(=O)C=Cc1ccccc1
InChI:
InChI=1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
Key Properties
Boiling Point
148 °C @ Press: 15 Torr
CAS Common Chemistry
Density
1.05 g/cm³
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 | 190.24 g/mol | CAS Common Chemistry |
| 190.242 g/mol | RDKit | |
| 190.099379688 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0496 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 148 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC)C=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OLLPXZHNCXACMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propyl cinnamate | 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 |
