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Cinnamyl Acetate
CAS: 103-54-8 | C11H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-54-8
Molecular Formula:
C11H12O2
Molecular Mass:
176.21 g/mol
Names and Synonyms:
Cinnamyl Acetate
2-Propen-1-ol, 3-phenyl-, 1-acetate
Cinnamyl alcohol, acetate
2-Propen-1-ol, 3-phenyl-, acetate
Cinnamyl acetate
γ-Phenylallyl acetate
3-Phenyl-2-propen-1-yl acetate
3-Phenyl-2-propenyl acetate
3-Phenylallyl acetate
1-Acetoxy-3-phenyl-2-propene
3-Phenyl-2-propen-1-ol acetate
NSC 46109
Acetic acid 3-phenyl-2-propenyl ester
Acetic acid cinnamyl ester
Identifiers:
SMILES:
CC(=O)OCC=Cc1ccccc1
InChI:
InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3
Key Properties
Boiling Point
142-144 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
30 °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 | 176.21 g/mol | CAS Common Chemistry |
| 176.215 g/mol | RDKit | |
| 176.083729624 g/mol | RDKit | |
| Boiling Point | 142-144 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 | RDKit |
