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1-[1,1′-Biphenyl]-4-Yl-1-Pentanone
CAS: 42916-73-4 | C17H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42916-73-4
Molecular Formula:
C17H18O
Molecular Mass:
238.33 g/mol
Names and Synonyms:
1-[1,1′-Biphenyl]-4-Yl-1-Pentanone
1-Pentanone, 1-[1,1′-biphenyl]-4-yl-
1-[1,1′-Biphenyl]-4-yl-1-pentanone
p-Phenylvalerophenone
4-Pentanoylbiphenyl
4-Valerylbiphenyl
1-(4-Biphenylyl)-1-pentanone
1-(4-Phenylphenyl)pentan-1-one
Identifiers:
SMILES:
CCCCC(=O)c1ccc(-c2ccccc2)cc1
InChI:
InChI=1S/C17H18O/c1-2-3-9-17(18)16-12-10-15(11-13-16)14-7-5-4-6-8-14/h4-8,10-13H,2-3,9H2,1H3
Key Properties
Melting Point
76-78 °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
5
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 |
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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 | 238.33 g/mol | CAS Common Chemistry |
| 238.135765196 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC(=CC1)C=2C=CC=CC2)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H18O/c1-2-3-9-17(18)16-12-10-15(11-13-16)14-7-5-4-6-8-14/h4-8,10-13H,2-3,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JXQDHVJDFYUJOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-78 °C | CAS Common Chemistry |
| Name | 1-[1,1′-Biphenyl]-4-yl-1-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.726500000000004 | RDKit |
| Molar Refractivity | 75.73350000000005 | RDKit |
