Back to Search
Molecule
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
Identifiers
CAS Registry Number
42916-73-4
SMILES
CCCCC(=O)c1ccc(-c2ccccc2)cc1
InChI Key
JXQDHVJDFYUJOK-UHFFFAOYSA-N
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
Names and Synonyms
- 1-[1,1′-Biphenyl]-4-Yl-1-Pentanone Synonym
- 1-Pentanone, 1-[1,1′-biphenyl]-4-yl- Synonym
- 1-[1,1′-Biphenyl]-4-yl-1-pentanone Synonym
- p-Phenylvalerophenone Synonym
- 4-Pentanoylbiphenyl Synonym
- 4-Valerylbiphenyl Synonym
- 1-(4-Biphenylyl)-1-pentanone Synonym
- 1-(4-Phenylphenyl)pentan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.33 g/mol | CAS Common Chemistry |
| 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 |
| 4.7265 | RDKit | |
| Molar Refractivity | 75.73350000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 238.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 238.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H18O.
