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Molecule
4′-Methylpropiophenone
CAS: 5337-93-9 · C10H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5337-93-9
- Molecular Formula
- C10H12O
- Molecular Mass
- 148.20 g/mol
Identifiers
CAS Registry Number
5337-93-9
SMILES
CCC(=O)c1ccc(C)cc1
InChI Key
PATYHUUYADUHQS-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
Names and Synonyms
- 4′-Methylpropiophenone Synonym
- 1-Propanone, 1-(4-methylphenyl)- Synonym
- Propiophenone, 4′-methyl- Synonym
- 1-(4-Methylphenyl)-1-propanone Synonym
- 4′-Methylpropiophenone Synonym
- p-Methylpropiophenone Synonym
- Ethyl p-tolyl ketone Synonym
- Ethyl 4-methylphenyl ketone Synonym
- 1-(4-Tolyl)-1-propanone Synonym
- NSC 852 Synonym
- 1-p-Tolylpropan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.20 g/mol | CAS Common Chemistry |
| 148.20499999999998 g/mol | RDKit | |
| 148.205 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9883 g/cm3 @ 21.7 °C | CAS Common Chemistry | |
| Boiling Point | 236 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PATYHUUYADUHQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7.2 °C | CAS Common Chemistry |
| Name | 4′-Methylpropiophenone | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.587720000000001 | RDKit |
| 2.5877 | RDKit | |
| Molar Refractivity | 45.80050000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 148.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 148.20 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O.
