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Molecule
Cinnamaldehyde
CAS: 104-55-2 · C9H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-55-2
- Molecular Formula
- C9H8O
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
104-55-2
SMILES
O=CC=Cc1ccccc1
InChI Key
KJPRLNWUNMBNBZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H
Names and Synonyms
- Cinnamaldehyde Common Name
- 2-Propenal, 3-phenyl- Synonym
- Cinnamaldehyde Synonym
- 3-Phenyl-2-propenal Synonym
- Cassia aldehyde Synonym
- Cinnamal Synonym
- Cinnamic aldehyde Synonym
- Phenylacrolein Synonym
- 3-Phenylpropenal Synonym
- 3-Phenyl-2-propene-1-al Synonym
- Cinnamyl aldehyde Synonym
- 3-Phenylacrolein Synonym
- Benzylideneacetaldehyde Synonym
- 3-Phenyl-2-propenaldehyde Synonym
- Zimtaldehyde Synonym
- 3-Phenyl-2-propen-1-al Synonym
- 3-Phenylacrylaldehyde Synonym
- Abion CA Synonym
- β-Phenylacrolein Synonym
- Cinnamite Synonym
- NSC 16935 Synonym
- NSC 40346 Synonym
- Cinnacure Synonym
- XC 800 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.16199999999998 g/mol | RDKit | |
| 132.162 g/mol | RDKit | |
| Boiling Point | 246 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=KJPRLNWUNMBNBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -7.5 °C | CAS Common Chemistry |
| Name | Cinnamaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.8987 | RDKit |
| Molar Refractivity | 41.54000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 132.057514876 g/mol | RDKit |
| Density | 1.048-1.052 g/cm3 @ 25 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 132.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O.
