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2,2-Dimethyl-1-Phenyl-1-Propanone
CAS: 938-16-9 | C11H14O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
938-16-9
Molecular Formula:
C11H14O
Molecular Mass:
162.23 g/mol
Names and Synonyms:
2,2-Dimethyl-1-Phenyl-1-Propanone
1-Propanone, 2,2-dimethyl-1-phenyl-
Pivalophenone
2,2-Dimethyl-1-phenyl-1-propanone
tert-Butyl phenyl ketone
Phenyl tert-butyl ketone
2,2-Dimethylpropiophenone
α,α-Dimethylpropiophenone
2,2,2-Trimethylacetophenone
1-Phenyl-2,2-dimethyl-1-propanone
α,α,α-Trimethylacetophenone
Phenyl tert-butyl ketone
Identifiers:
SMILES:
CC(C)(C)C(=O)c1ccccc1
InChI:
InChI=1S/C11H14O/c1-11(2,3)10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
Key Properties
Boiling Point
220 °C
CAS Common Chemistry
Density
1.02 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 |
| 162.232 g/mol | RDKit | |
| 162.104465068 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.016 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O/c1-11(2,3)10(12)9-7-5-4-6-8-9/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OECPUBRNDKXFDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Dimethyl-1-phenyl-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.9154000000000018 | RDKit |
| Molar Refractivity | 50.227500000000035 | RDKit |
