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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
Identifiers
CAS Registry Number
103-59-3
SMILES
CC(C)C(=O)OCC=Cc1ccccc1
InChI Key
KLKQSZIWHVEARN-UHFFFAOYSA-N
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
Names and Synonyms
- Cinnamyl Isobutyrate Synonym
- Propanoic acid, 2-methyl-, 3-phenyl-2-propen-1-yl ester Synonym
- Isobutyric acid, cinnamyl ester Synonym
- Propanoic acid, 2-methyl-, 3-phenyl-2-propenyl ester Synonym
- Cinnamyl alcohol, isobutyrate Synonym
- Cinnamyl isobutyrate Synonym
- 3-Phenyl-2-propen-1-yl isobutyrate Synonym
- NSC 46133 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.269 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 |
| 2.899 | RDKit | |
| 2.76 | chempirical lib | |
| Molar Refractivity | 61.27300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 204.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C13H16O2.
