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Molecule
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
Identifiers
CAS Registry Number
104-53-0
SMILES
O=CCCc1ccccc1
InChI Key
YGCZTXZTJXYWCO-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
Names and Synonyms
- Hydrocinnamaldehyde Common Name
- Benzenepropanal Synonym
- Hydrocinnamaldehyde Synonym
- Benzylacetaldehyde Synonym
- Hydrocinnamic aldehyde Synonym
- 3-Phenylpropanal Synonym
- β-Phenylpropionaldehyde Synonym
- 3-Phenylpropyl aldehyde Synonym
- 3-Phenylpropionaldehyde Synonym
- 3-Phenyl-1-propanal Synonym
- Dihydrocinnamaldehyde Synonym
- NSC 9271 Synonym
- 3-Phenylpropanaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.18 g/mol | CAS Common Chemistry |
| 134.17799999999997 g/mol | RDKit | |
| 134.178 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.018 g/cm3 @ 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 |
| 1.85 | chempirical lib | |
| Molar Refractivity | 40.82700000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 134.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 134.18 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O.
