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Phenylacetaldehyde
CAS: 122-78-1 | C8H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122-78-1
- Molecular Formula
- C8H8O
- Molecular Mass
- 120.15 g/mol
Identifiers
CAS Registry Number
122-78-1
SMILES
O=CCc1ccccc1
InChI Key
DTUQWGWMVIHBKE-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
Names and Synonyms
- Phenylacetaldehyde Synonym
- Benzeneacetaldehyde Synonym
- Acetaldehyde, phenyl- Synonym
- Phenylacetaldehyde Synonym
- Phenylacetic aldehyde Synonym
- α-Tolualdehyde Synonym
- α-Toluic aldehyde Synonym
- 2-Phenylethanal Synonym
- Phenylethanal Synonym
- α-Phenylacetaldehyde Synonym
- Phenacetaldehyde Synonym
- NSC 406309 Synonym
- Hyacinthin Synonym
- Benzylcarboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.15 g/mol | CAS Common Chemistry |
| 120.15099999999995 g/mol | RDKit | |
| 120.151 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0252 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylacetaldehyde | CAS Common Chemistry |
| Boiling Point | 195 °C | CAS Common Chemistry |
| Canonical SMILES | O=CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DTUQWGWMVIHBKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33.5 °C | CAS Common Chemistry |
| Name | Phenylacetaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.428 | RDKit |
| 1.46 | chempirical lib | |
| Molar Refractivity | 36.21000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 120.057514876 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
Related
Related molecules
Other compounds with formula C8H8O.
