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Molecule
1-[4-(1,1-Dimethylethyl)Phenyl]-1-Propanone
CAS: 71209-71-7 · C13H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71209-71-7
- Molecular Formula
- C13H18O
- Molecular Mass
- 190.29 g/mol
Identifiers
CAS Registry Number
71209-71-7
SMILES
CCC(=O)c1ccc(C(C)(C)C)cc1
InChI Key
AQNYEAINONORRY-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3
Names and Synonyms
- 1-[4-(1,1-Dimethylethyl)Phenyl]-1-Propanone Synonym
- 1-Propanone, 1-[4-(1,1-dimethylethyl)phenyl]- Synonym
- 4′-tert-Butylpropiophenone Synonym
- p-tert-Butylpropiophenone Synonym
- 4-tert-Butylpropiophenone Synonym
- 1-[4-(tert-Butyl)phenyl]propan-1-one Synonym
- 1-(4-tert-Butylphenyl)propan-1-one Synonym
- Propiophenone, 4′-tert-butyl- Synonym
- 1-[4-(1,1-Dimethylethyl)phenyl]-1-propanone Synonym
- 4-(1,1-Dimethylethyl)propiophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.29 g/mol | CAS Common Chemistry |
| 190.28599999999997 g/mol | RDKit | |
| 190.286 g/mol | RDKit | |
| 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 |
| 3.5768 | RDKit | |
| 3.41 | chempirical lib | |
| Molar Refractivity | 59.76350000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 190.135765196 g/mol | RDKit |
| Boiling Point | 83 °C @ 0.15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
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MW = 190.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O.
