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Cinnamyl Isobutyrate
CAS: 103-59-3 | C13H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-59-3
Molecular Formula:
C13H16O2
Molecular Mass:
204.27 g/mol
Names and Synonyms:
Cinnamyl Isobutyrate
Propanoic acid, 2-methyl-, 3-phenyl-2-propen-1-yl ester
Isobutyric acid, cinnamyl ester
Propanoic acid, 2-methyl-, 3-phenyl-2-propenyl ester
Cinnamyl alcohol, isobutyrate
Cinnamyl isobutyrate
3-Phenyl-2-propen-1-yl isobutyrate
NSC 46133
Identifiers:
SMILES:
CC(C)C(=O)OCC=Cc1ccccc1
InChI:
InChI=1S/C13H16O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3
Key Properties
Boiling Point
254 °C
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 | 204.27 g/mol | CAS Common Chemistry |
| 204.269 g/mol | RDKit | |
| 204.115029752 g/mol | RDKit | |
| Boiling Point | 254 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=CC=1C=CC=CC1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KLKQSZIWHVEARN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cinnamyl isobutyrate | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.899000000000002 | RDKit |
| Molar Refractivity | 61.27300000000004 | RDKit |
