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Isoamyl Cinnamate
CAS: 7779-65-9 | C14H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7779-65-9
Molecular Formula:
C14H18O2
Molecular Mass:
218.30 g/mol
Names and Synonyms:
Isoamyl Cinnamate
2-Propenoic acid, 3-phenyl-, 3-methylbutyl ester
Cinnamic acid, isopentyl ester
Isopentyl alcohol, cinnamate
Isoamyl cinnamate
Identifiers:
SMILES:
CC(C)CCOC(=O)C=Cc1ccccc1
InChI:
InChI=1S/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3
Key Properties
Boiling Point
182-183 °C @ Press: 17 Torr
CAS Common Chemistry
Density
1.00 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 | 218.30 g/mol | CAS Common Chemistry |
| 218.29600000000002 g/mol | RDKit | |
| 218.130679816 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9988 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 182-183 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC(C)C)C=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JFHCDEYLWGVZMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isoamyl cinnamate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.289100000000002 | RDKit |
| Molar Refractivity | 65.89000000000004 | RDKit |
