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Molecule
Cinnamyl Acetate
CAS: 103-54-8 · C11H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-54-8
- Molecular Formula
- C11H12O2
- Molecular Mass
- 176.21 g/mol
Identifiers
CAS Registry Number
103-54-8
SMILES
CC(=O)OCC=Cc1ccccc1
InChI Key
WJSDHUCWMSHDCR-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3
Names and Synonyms
- Cinnamyl Acetate Synonym
- 2-Propen-1-ol, 3-phenyl-, 1-acetate Synonym
- Cinnamyl alcohol, acetate Synonym
- 2-Propen-1-ol, 3-phenyl-, acetate Synonym
- Cinnamyl acetate Synonym
- γ-Phenylallyl acetate Synonym
- 3-Phenyl-2-propen-1-yl acetate Synonym
- 3-Phenyl-2-propenyl acetate Synonym
- 3-Phenylallyl acetate Synonym
- 1-Acetoxy-3-phenyl-2-propene Synonym
- 3-Phenyl-2-propen-1-ol acetate Synonym
- NSC 46109 Synonym
- Acetic acid 3-phenyl-2-propenyl ester Synonym
- Acetic acid cinnamyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.21 g/mol | CAS Common Chemistry |
| 176.215 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=CC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WJSDHUCWMSHDCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | Cinnamyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2629 | RDKit |
| Molar Refractivity | 52.10900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 176.083729624 g/mol | RDKit |
| Boiling Point | 142-144 °C @ 12 Torr | CAS Common Chemistry |
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
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20
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| 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 = 176.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O2.
