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Molecule
Cinnamyl Isovalerate
CAS: 140-27-2 · C14H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 140-27-2
- Molecular Formula
- C14H18O2
- Molecular Mass
- 218.30 g/mol
Identifiers
CAS Registry Number
140-27-2
SMILES
CC(C)CC(=O)OCC=Cc1ccccc1
InChI Key
FOCMOGKCPPTERB-UHFFFAOYSA-N
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
Names and Synonyms
- Cinnamyl Isovalerate Synonym
- Butanoic acid, 3-methyl-, 3-phenyl-2-propen-1-yl ester Synonym
- Isovaleric acid, cinnamyl ester Synonym
- Butanoic acid, 3-methyl-, 3-phenyl-2-propenyl ester Synonym
- Cinnamyl alcohol, isovalerate Synonym
- Cinnamyl isovalerate Synonym
- 3-Phenylallyl isovalerate Synonym
- 3-Phenyl-2-propen-1-yl isovalerate Synonym
- 3-Phenyl-2-propen-1-yl 3-methylbutanoate Synonym
- NSC 46141 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.30 g/mol | CAS Common Chemistry |
| 218.29600000000002 g/mol | RDKit | |
| 218.296 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 |
| 3.2891 | RDKit | |
| 3.15 | chempirical lib | |
| Molar Refractivity | 65.89000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 218.130679816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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40
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
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MW = 218.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18O2.
