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Molecule
4,4-Dimethyl-1-Phenyl-1-Penten-3-One
CAS: 538-44-3 · C13H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 538-44-3
- Molecular Formula
- C13H16O
- Molecular Mass
- 188.27 g/mol
Identifiers
CAS Registry Number
538-44-3
SMILES
CC(C)(C)C(=O)C=Cc1ccccc1
InChI Key
YHFHIZDYJXYXOJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O/c1-13(2,3)12(14)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3
Names and Synonyms
- 4,4-Dimethyl-1-Phenyl-1-Penten-3-One Synonym
- 1-Penten-3-one, 4,4-dimethyl-1-phenyl- Synonym
- 4,4-Dimethyl-1-phenyl-1-penten-3-one Synonym
- Benzalpinacolone Synonym
- Benzylidenepinacolone Synonym
- tert-Butyl styryl ketone Synonym
- 2,2-Dimethyl-5-phenyl-4-penten-3-one Synonym
- 1,1-Dimethylethyl styryl ketone Synonym
- NSC 15299 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.27 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC=1C=CC=CC1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O/c1-13(2,3)12(14)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YHFHIZDYJXYXOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43 °C | CAS Common Chemistry |
| Name | 4,4-Dimethyl-1-phenyl-1-penten-3-one | 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 | 3.315000000000002 | RDKit |
| 3.315 | RDKit | |
| 3.05 | chempirical lib | |
| Molar Refractivity | 59.93800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 188.120115132 g/mol | RDKit |
| Boiling Point | 152 °C @ 17 Torr | CAS Common Chemistry |
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 = 188.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16O.
