Back to Search
Isopropyl Cinnamate
CAS: 7780-06-5 | C12H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7780-06-5
Molecular Formula:
C12H14O2
Molecular Mass:
190.24 g/mol
Names and Synonyms:
Isopropyl Cinnamate
2-Propenoic acid, 3-phenyl-, 1-methylethyl ester
Cinnamic acid, isopropyl ester
Isopropyl cinnamate
iso-Propyl cinnamate
Identifiers:
SMILES:
CC(C)OC(=O)C=Cc1ccccc1
InChI:
InChI=1S/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3
Key Properties
Boiling Point
153-155 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
39 °C
CAS Common Chemistry
Density
1.03 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 |
| 190.24200000000002 g/mol | RDKit | |
| 190.099379688 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0320 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 153-155 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)C)C=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RGACABDFLVLVCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39 °C | CAS Common Chemistry |
| Name | Isopropyl cinnamate | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.6514000000000006 | RDKit |
| Molar Refractivity | 56.704000000000036 | RDKit |
