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1-(4-Propylphenyl)Ethanone
CAS: 2932-65-2 | C11H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2932-65-2
Molecular Formula:
C11H14O
Molecular Mass:
162.23 g/mol
Names and Synonyms:
1-(4-Propylphenyl)Ethanone
Ethanone, 1-(4-propylphenyl)-
Acetophenone, 4′-propyl-
1-(4-Propylphenyl)ethanone
p-n-Propylacetophenone
p-Propylacetophenone
4′-Propylacetophenone
1-Acetyl-4-propylbenzene
Methyl 4-propylphenyl ketone
NSC 172873
1-(4-Propylphenyl)ethan-1-one
Identifiers:
SMILES:
CCCc1ccc(C(C)=O)cc1
InChI:
InChI=1S/C11H14O/c1-3-4-10-5-7-11(8-6-10)9(2)12/h5-8H,3-4H2,1-2H3
Key Properties
Boiling Point
115 °C @ Press: 5 Torr
CAS Common Chemistry
Density
0.98 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.23 g/mol | CAS Common Chemistry |
| 162.23199999999997 g/mol | RDKit | |
| 162.104465068 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.980 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 115 °C @ Press: 5 Torr | 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 |
| Molar Refractivity | 50.44150000000003 | RDKit |
