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Cinnamaldehyde
CAS: 14371-10-9 | C9H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14371-10-9
Molecular Formula:
C9H8O
Molecular Weight:
132.16199999999998 g/mol
Names and Synonyms:
Cinnamaldehyde
(E)-3-Phenylpropenal
(E)-3-Phenylprop-2-en-1-al
(E)-3-Phenylprop-2-enone
(E)-3-Phenylacrolein
trans-Benzenepropenal
trans-3-Phenylpropenal
E-Cinnamyl aldehyde
(E)-3-Phenylpropenal
(E)-3-Phenylprop-2-enal
trans-Cinnamylaldehyde
trans-3-Phenyl-2-propenal
trans-Cinnamic aldehyde
(E)-Cinnamaldehyde
trans-Cinnamaldehyde
(2E)-3-Phenyl-2-propenal
2-Propenal, 3-phenyl-, (E)-
Cinnamaldehyde, (E)-
2-Propenal, 3-phenyl-, (2E)-
Identifiers:
SMILES:
O=C/C=C/c1ccccc1
InChI:
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
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 |
| density | 1.04 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cinnamaldehyde None | Legacy Database |
| cas-boiling-point | 120-121 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | O=CC=CC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.0436 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ None | Legacy Database |
| cas-inchi-key | InChIKey=KJPRLNWUNMBNBZ-QPJJXVBHSA-N None | Legacy Database |
| cas-melting-point | -7.5 °C None | Legacy Database |
| cas-name | trans-Cinnamaldehyde None | Legacy Database |
| wikipedia-name | Cinnamaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.54000000000002 | RDKit |
