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Molecule
1-(4-Methylphenyl)-1-Butanone
CAS: 4160-52-5 · C11H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4160-52-5
- Molecular Formula
- C11H14O
- Molecular Mass
- 162.23 g/mol
Identifiers
CAS Registry Number
4160-52-5
SMILES
CCCC(=O)c1ccc(C)cc1
InChI Key
CIYAESDXUTVTAL-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3
Names and Synonyms
- 1-(4-Methylphenyl)-1-Butanone Systematic Name
- 1-Butanone, 1-(4-methylphenyl)- Synonym
- Butyrophenone, 4′-methyl- Synonym
- 1-(4-Methylphenyl)-1-butanone Synonym
- p-Methylbutyrophenone Synonym
- 4′-Methylbutyrophenone Synonym
- p-Tolyl propyl ketone Synonym
- NSC 163487 Synonym
- 1-Butyryl-4-methylbenzene Synonym
- 1-(p-Tolyl)butan-1-one Synonym
- 4-Methylbutyrophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.23 g/mol | CAS Common Chemistry |
| 162.23199999999997 g/mol | RDKit | |
| 162.232 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9745 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 251.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CIYAESDXUTVTAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 12 °C | CAS Common Chemistry |
| Name | 1-(4-Methylphenyl)-1-butanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.9778200000000012 | RDKit |
| 2.9778 | RDKit | |
| Molar Refractivity | 50.41750000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 162.104465068 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 |
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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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Quick conversion
MW = 162.23 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O.
