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Molecule
4′-Tert-Butylacetophenone
CAS: 943-27-1 · C12H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 943-27-1
- Molecular Formula
- C12H16O
- Molecular Mass
- 176.26 g/mol
Identifiers
CAS Registry Number
943-27-1
SMILES
CC(=O)c1ccc(C(C)(C)C)cc1
InChI Key
UYFJYGWNYQCHOB-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3
Names and Synonyms
- 4′-Tert-Butylacetophenone Systematic Name
- Ethanone, 1-[4-(1,1-dimethylethyl)phenyl]- Synonym
- Acetophenone, 4′-tert-butyl- Synonym
- 1-[4-(1,1-Dimethylethyl)phenyl]ethanone Synonym
- 4′-tert-Butylacetophenone Synonym
- p-tert-Butylacetophenone Synonym
- p-tert-Butylacetylbenzene Synonym
- NSC 826 Synonym
- 4-tert-Butylphenyl methyl ketone Synonym
- 1-(4-tert-Butylphenyl)ethanone Synonym
- 4-t-Butylacetophenone Synonym
- 1-[4-(tert-Butyl)phenyl]ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.26 g/mol | CAS Common Chemistry |
| 176.259 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UYFJYGWNYQCHOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 17.7 °C | CAS Common Chemistry |
| Name | 4′-tert-Butylacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.186700000000002 | RDKit |
| 3.1867 | RDKit | |
| 3.02 | chempirical lib | |
| Molar Refractivity | 55.14650000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 176.120115132 g/mol | RDKit |
| Boiling Point | 97-98 °C @ 0.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 176.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O.
