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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
Names and Synonyms:
Phenylacetaldehyde
Benzeneacetaldehyde
Acetaldehyde, phenyl-
Phenylacetaldehyde
Phenylacetic aldehyde
α-Tolualdehyde
α-Toluic aldehyde
2-Phenylethanal
Phenylethanal
α-Phenylacetaldehyde
Phenacetaldehyde
NSC 406309
Hyacinthin
Benzylcarboxaldehyde
Identifiers:
SMILES:
O=CCc1ccccc1
InChI:
InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
Key Properties
Boiling Point
195 °C
CAS Common Chemistry
Melting Point
33.5 °C
CAS Common Chemistry
Density
1.03 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 | 120.15 g/mol | CAS Common Chemistry |
| 120.15099999999995 g/mol | RDKit | |
| 120.057514876 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0252 g/cm3 @ Temp: 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 |
| Molar Refractivity | 36.21000000000001 | RDKit |
