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Cinnamyl Isovalerate
CAS: 140-27-2 | C14H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
140-27-2
Molecular Formula:
C14H18O2
Molecular Mass:
218.30 g/mol
Names and Synonyms:
Cinnamyl Isovalerate
Butanoic acid, 3-methyl-, 3-phenyl-2-propen-1-yl ester
Isovaleric acid, cinnamyl ester
Butanoic acid, 3-methyl-, 3-phenyl-2-propenyl ester
Cinnamyl alcohol, isovalerate
Cinnamyl isovalerate
3-Phenylallyl isovalerate
3-Phenyl-2-propen-1-yl isovalerate
3-Phenyl-2-propen-1-yl 3-methylbutanoate
NSC 46141
Identifiers:
SMILES:
CC(C)CC(=O)OCC=Cc1ccccc1
InChI:
InChI=1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3
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 | |
| Canonical SMILES | O=C(OCC=CC=1C=CC=CC1)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FOCMOGKCPPTERB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cinnamyl isovalerate | 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 |
