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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 Weight:
132.16199999999998 g/mol
Names and Synonyms:
Cinnamaldehyde
XC 800
Cinnacure
NSC 40346
NSC 16935
Cinnamite
β-Phenylacrolein
Abion CA
3-Phenylacrylaldehyde
3-Phenyl-2-propen-1-al
Zimtaldehyde
3-Phenyl-2-propenaldehyde
Benzylideneacetaldehyde
3-Phenylacrolein
Cinnamyl aldehyde
3-Phenyl-2-propene-1-al
3-Phenylpropenal
Phenylacrolein
Cinnamic aldehyde
Cinnamal
Cassia aldehyde
3-Phenyl-2-propenal
Cinnamaldehyde
2-Propenal, 3-phenyl-
Identifiers:
SMILES:
O=CC=Cc1ccccc1
InChI:
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.16199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8987 | RDKit |
| molecular_mass | 132.16 g/mol | Legacy Database |
| cas-boiling-point | 246 °C None | Legacy Database |
| cas-canonical-smile | O=CC=CC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.048-1.052 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H None | Legacy Database |
| cas-inchi-key | InChIKey=KJPRLNWUNMBNBZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -7.5 °C None | Legacy Database |
| cas-name | Cinnamaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.54000000000002 | RDKit |
