Back to Search
2-Phenylpropanal
CAS: 93-53-8 | C9H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-53-8
Molecular Formula:
C9H10O
Molecular Mass:
134.18 g/mol
Names and Synonyms:
2-Phenylpropanal
Benzeneacetaldehyde, α-methyl-
Hydratropaldehyde
α-Methylbenzeneacetaldehyde
Hyacinthal
Hydratropic aldehyde
α-Methylphenylacetaldehyde
α-Methyl-α-toluic aldehyde
2-Phenylpropanal
Cumene aldehyde
α-Phenylpropionaldehyde
2-Phenylpropionaldehyde
α-Formylethylbenzene
(±)-α-Phenylpropionaldehyde
(±)-2-Phenylpropanal
(±)-Hydratropic aldehyde
(±)-2-Phenylpropionaldehyde
2-Phenylpropanaldehyde
NSC 5231
Identifiers:
SMILES:
CC(C=O)c1ccccc1
InChI:
InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3
Key Properties
Boiling Point
203.5 °C
CAS Common Chemistry
Melting Point
223 °C
CAS Common Chemistry
Density
1.14 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 | 1.14 g/cm³ | CAS Common Chemistry |
| 1.140 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 203.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IQVAERDLDAZARL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 223 °C | CAS Common Chemistry |
| Name | 2-Phenylpropanal | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.9889999999999999 | RDKit |
| Molar Refractivity | 40.92100000000002 | RDKit |
