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Molecule
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
Identifiers
CAS Registry Number
938-16-9
SMILES
CC(C)(C)C(=O)c1ccccc1
InChI Key
OECPUBRNDKXFDX-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O/c1-11(2,3)10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
Names and Synonyms
- 2,2-Dimethyl-1-Phenyl-1-Propanone Systematic Name
- 1-Propanone, 2,2-dimethyl-1-phenyl- Synonym
- Pivalophenone Synonym
- 2,2-Dimethyl-1-phenyl-1-propanone Synonym
- tert-Butyl phenyl ketone Synonym
- Phenyl tert-butyl ketone Synonym
- 2,2-Dimethylpropiophenone Synonym
- α,α-Dimethylpropiophenone Synonym
- 2,2,2-Trimethylacetophenone Synonym
- 1-Phenyl-2,2-dimethyl-1-propanone Synonym
- α,α,α-Trimethylacetophenone Synonym
- Phenyl tert-butyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.23 g/mol | CAS Common Chemistry |
| 162.232 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.016 g/cm3 @ 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 |
| 2.9154 | RDKit | |
| 2.63 | chempirical lib | |
| Molar Refractivity | 50.227500000000035 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O.
