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Molecule
Allyl Cinnamate
CAS: 1866-31-5 · C12H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1866-31-5
- Molecular Formula
- C12H12O2
- Molecular Mass
- 188.23 g/mol
Identifiers
CAS Registry Number
1866-31-5
SMILES
C=CCOC(=O)C=Cc1ccccc1
InChI Key
KCMITHMNVLRGJU-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-9H,1,10H2
Names and Synonyms
- Allyl Cinnamate Common Name
- 2-Propenoic acid, 3-phenyl-, 2-propen-1-yl ester Synonym
- Cinnamic acid, allyl ester Synonym
- 2-Propenoic acid, 3-phenyl-, 2-propenyl ester Synonym
- Allyl cinnamate Synonym
- NSC 20972 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.23 g/mol | CAS Common Chemistry |
| 188.226 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.048 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC=C)C=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-9H,1,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KCMITHMNVLRGJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Allyl cinnamate | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.4290000000000003 | RDKit |
| 2.429 | RDKit | |
| Molar Refractivity | 56.63200000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 188.083729624 g/mol | RDKit |
| Boiling Point | 163 °C @ 17 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 188.23 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12O2.
