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1-[1,1′-Biphenyl]-4-Yl-1-Butanone
CAS: 13211-01-3 | C16H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13211-01-3
Molecular Formula:
C16H16O
Molecular Mass:
224.30 g/mol
Names and Synonyms:
1-[1,1′-Biphenyl]-4-Yl-1-Butanone
1-Butanone, 1-[1,1′-biphenyl]-4-yl-
Butyrophenone, 4′-phenyl-
1-[1,1′-Biphenyl]-4-yl-1-butanone
p-Phenylbutyrophenone
4′-Phenylbutyrophenone
1-p-Biphenylyl-1-butanone
4-Butyrylbiphenyl
NSC 24804
4-Butanoylbiphenyl
1-(4-Biphenylyl)-1-butanone
1-(4-Phenylphenyl)butan-1-one
Identifiers:
SMILES:
CCCC(=O)c1ccc(-c2ccccc2)cc1
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
Key Properties
Boiling Point
187-190 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
94 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.30 g/mol | CAS Common Chemistry |
| 224.303 g/mol | RDKit | |
| 224.120115132 g/mol | RDKit | |
| Boiling Point | 187-190 °C @ Press: 1 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 71.11650000000004 | RDKit |
