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1-[4-(1,1-Dimethylethyl)Phenyl]-1-Propanone
CAS: 71209-71-7 | C13H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71209-71-7
Molecular Formula:
C13H18O
Molecular Mass:
190.29 g/mol
Names and Synonyms:
1-[4-(1,1-Dimethylethyl)Phenyl]-1-Propanone
1-Propanone, 1-[4-(1,1-dimethylethyl)phenyl]-
4′-tert-Butylpropiophenone
p-tert-Butylpropiophenone
4-tert-Butylpropiophenone
1-[4-(tert-Butyl)phenyl]propan-1-one
1-(4-tert-Butylphenyl)propan-1-one
Propiophenone, 4′-tert-butyl-
1-[4-(1,1-Dimethylethyl)phenyl]-1-propanone
4-(1,1-Dimethylethyl)propiophenone
Identifiers:
SMILES:
CCC(=O)c1ccc(C(C)(C)C)cc1
InChI:
InChI=1S/C13H18O/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3
Key Properties
Boiling Point
83 °C @ Press: 0.15 Torr
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 | 190.29 g/mol | CAS Common Chemistry |
| 190.28599999999997 g/mol | RDKit | |
| 190.135765196 g/mol | RDKit | |
| Boiling Point | 83 °C @ Press: 0.15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C(C)(C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AQNYEAINONORRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[4-(1,1-Dimethylethyl)phenyl]-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.576800000000002 | RDKit |
| Molar Refractivity | 59.76350000000005 | RDKit |
