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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 Mass:
134.18 g/mol
Names and Synonyms:
Hydrocinnamaldehyde
Benzenepropanal
Hydrocinnamaldehyde
Benzylacetaldehyde
Hydrocinnamic aldehyde
3-Phenylpropanal
β-Phenylpropionaldehyde
3-Phenylpropyl aldehyde
3-Phenylpropionaldehyde
3-Phenyl-1-propanal
Dihydrocinnamaldehyde
NSC 9271
3-Phenylpropanaldehyde
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
Key Properties
Boiling Point
224 °C
CAS Common Chemistry
Melting Point
47 °C
CAS Common Chemistry
Density
1.02 g/cm³
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 | 134.18 g/mol | CAS Common Chemistry |
| 134.17799999999997 g/mol | RDKit | |
| 134.07316494 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.018 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hydrocinnamaldehyde | CAS Common Chemistry |
| Boiling Point | 224 °C | CAS Common Chemistry |
| Canonical SMILES | O=CCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YGCZTXZTJXYWCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47 °C | CAS Common Chemistry |
| Name | Benzenepropanal | CAS Common Chemistry |
| Hydrocinnamaldehyde | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.8181 | RDKit |
| Molar Refractivity | 40.82700000000002 | RDKit |
