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Cinnamaldehyde
CAS: 104-55-2 | C9H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-55-2
Molecular Formula:
C9H8O
Molecular Mass:
132.16 g/mol
Names and Synonyms:
Cinnamaldehyde
2-Propenal, 3-phenyl-
Cinnamaldehyde
3-Phenyl-2-propenal
Cassia aldehyde
Cinnamal
Cinnamic aldehyde
Phenylacrolein
3-Phenylpropenal
3-Phenyl-2-propene-1-al
Cinnamyl aldehyde
3-Phenylacrolein
Benzylideneacetaldehyde
3-Phenyl-2-propenaldehyde
Zimtaldehyde
3-Phenyl-2-propen-1-al
3-Phenylacrylaldehyde
Abion CA
β-Phenylacrolein
Cinnamite
NSC 16935
NSC 40346
Cinnacure
XC 800
Identifiers:
SMILES:
O=CC=Cc1ccccc1
InChI:
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H
Key Properties
Boiling Point
246 °C
CAS Common Chemistry
Melting Point
-7.5 °C
CAS Common Chemistry
Density
1.048-1.052 g/cm3 @ Temp: 25 °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 | 132.16 g/mol | CAS Common Chemistry |
| 132.16199999999998 g/mol | RDKit | |
| 132.057514876 g/mol | RDKit | |
| Boiling Point | 246 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=CC=1C=CC=CC1 | CAS Common Chemistry |
| Density | 1.048-1.052 g/cm3 @ Temp: 25 °C | 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 | RDKit |
