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4′-Methylpropiophenone
CAS: 5337-93-9 | C10H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5337-93-9
Molecular Formula:
C10H12O
Molecular Weight:
148.20499999999998 g/mol
Names and Synonyms:
4′-Methylpropiophenone
1-Propanone, 1-(4-methylphenyl)-
Propiophenone, 4′-methyl-
1-(4-Methylphenyl)-1-propanone
4′-Methylpropiophenone
p-Methylpropiophenone
Ethyl p-tolyl ketone
Ethyl 4-methylphenyl ketone
1-(4-Tolyl)-1-propanone
NSC 852
1-p-Tolylpropan-1-one
Identifiers:
SMILES:
CCC(=O)c1ccc(C)cc1
InChI:
InChI=1S/C10H12O/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
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 | 148.20 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| cas-boiling-point | 236 °C None | Legacy Database |
| cas-canonical-smile | O=C(C1=CC=C(C=C1)C)CC None | Legacy Database |
| cas-density | 0.9883 g/cm3 @ Temp: 21.7 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H12O/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PATYHUUYADUHQS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 7.2 °C None | Legacy Database |
| cas-name | 4′-Methylpropiophenone None | Legacy Database |
| LogP | 2.587720000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.20499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 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 | 45.80050000000003 | RDKit |
