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Molecule
1-[1,1′-Biphenyl]-4-Yl-1-Butanone
CAS: 13211-01-3 · C16H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13211-01-3
- Molecular Formula
- C16H16O
- Molecular Mass
- 224.30 g/mol
Identifiers
CAS Registry Number
13211-01-3
SMILES
CCCC(=O)c1ccc(-c2ccccc2)cc1
InChI Key
WOFNMZNJGZJHJO-UHFFFAOYSA-N
InChI
InChI=1S/C16H16O/c1-2-6-16(17)15-11-9-14(10-12-15)13-7-4-3-5-8-13/h3-5,7-12H,2,6H2,1H3
Names and Synonyms
- 1-[1,1′-Biphenyl]-4-Yl-1-Butanone Systematic Name
- 1-Butanone, 1-[1,1′-biphenyl]-4-yl- Synonym
- Butyrophenone, 4′-phenyl- Synonym
- 1-[1,1′-Biphenyl]-4-yl-1-butanone Synonym
- p-Phenylbutyrophenone Synonym
- 4′-Phenylbutyrophenone Synonym
- 1-p-Biphenylyl-1-butanone Synonym
- 4-Butyrylbiphenyl Synonym
- NSC 24804 Synonym
- 4-Butanoylbiphenyl Synonym
- 1-(4-Biphenylyl)-1-butanone Synonym
- 1-(4-Phenylphenyl)butan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.30 g/mol | CAS Common Chemistry |
| 224.303 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC(=CC1)C=2C=CC=CC2)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O/c1-2-6-16(17)15-11-9-14(10-12-15)13-7-4-3-5-8-13/h3-5,7-12H,2,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WOFNMZNJGZJHJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94 °C | CAS Common Chemistry |
| Name | 1-[1,1′-Biphenyl]-4-yl-1-butanone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.336400000000003 | RDKit |
| 4.3364 | RDKit | |
| Molar Refractivity | 71.11650000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 224.120115132 g/mol | RDKit |
| Boiling Point | 187-190 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 224.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16O.
