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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 Weight:
134.17799999999997 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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 134.18 g/mol | Legacy Database |
| density | 1.14 g/cm³ | Legacy Database |
| cas-boiling-point | 203.5 °C None | Legacy Database |
| cas-canonical-smile | O=CC(C=1C=CC=CC1)C None | Legacy Database |
| cas-density | 1.140 g/cm3 @ Temp: 0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IQVAERDLDAZARL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 223 °C None | Legacy Database |
| cas-name | 2-Phenylpropanal None | Legacy Database |
| LogP | 1.9889999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.17799999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.92100000000002 | RDKit |
