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Molecule
1-(4-Propylphenyl)Ethanone
CAS: 2932-65-2 · C11H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2932-65-2
- Molecular Formula
- C11H14O
- Molecular Mass
- 162.23 g/mol
Identifiers
CAS Registry Number
2932-65-2
SMILES
CCCc1ccc(C(C)=O)cc1
InChI Key
ZNBVIYMIVFKTIW-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O/c1-3-4-10-5-7-11(8-6-10)9(2)12/h5-8H,3-4H2,1-2H3
Names and Synonyms
- 1-(4-Propylphenyl)Ethanone Synonym
- Ethanone, 1-(4-propylphenyl)- Synonym
- Acetophenone, 4′-propyl- Synonym
- 1-(4-Propylphenyl)ethanone Synonym
- p-n-Propylacetophenone Synonym
- p-Propylacetophenone Synonym
- 4′-Propylacetophenone Synonym
- 1-Acetyl-4-propylbenzene Synonym
- Methyl 4-propylphenyl ketone Synonym
- NSC 172873 Synonym
- 1-(4-Propylphenyl)ethan-1-one 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 | 0.98 g/cm³ | CAS Common Chemistry |
| 0.980 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)CCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O/c1-3-4-10-5-7-11(8-6-10)9(2)12/h5-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNBVIYMIVFKTIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Propylphenyl)ethanone | 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 | 2.8417000000000012 | RDKit |
| 2.8417 | RDKit | |
| 2.63 | chempirical lib | |
| Molar Refractivity | 50.44150000000003 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 |
| Boiling Point | 115 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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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MW = 162.23 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O.
