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Hydrocinnamaldehyde
CAS: 104-53-0 | C9H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-53-0
Molecular Formula:
C9H10O
Molecular Weight:
134.17799999999997 g/mol
Names and Synonyms:
Hydrocinnamaldehyde
3-Phenylpropanaldehyde
NSC 9271
Dihydrocinnamaldehyde
3-Phenyl-1-propanal
3-Phenylpropionaldehyde
3-Phenylpropyl aldehyde
β-Phenylpropionaldehyde
3-Phenylpropanal
Hydrocinnamic aldehyde
Benzylacetaldehyde
Hydrocinnamaldehyde
Benzenepropanal
Identifiers:
SMILES:
O=CCCc1ccccc1
InChI:
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
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 | 134.17799999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.07316494 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 | 3 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 | 1.8181 | RDKit |
| molecular_mass | 134.18 g/mol | Legacy Database |
| density | 1.02 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Hydrocinnamaldehyde None | Legacy Database |
| cas-boiling-point | 224 °C None | Legacy Database |
| cas-canonical-smile | O=CCCC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.018 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=YGCZTXZTJXYWCO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 47 °C None | Legacy Database |
| cas-name | Benzenepropanal None | Legacy Database |
| wikipedia-name | Hydrocinnamaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.82700000000002 | RDKit |
