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  • 1-Pentanone,1-[1,1-biphenyl]-4-yl
Name:1-Pentanone,1-[1,1-biphenyl]-4-yl
CAS No:42916-73-4

PRODUCT DESCRIPTION

【Name】
1-Pentanone,1-[1,1'-biphenyl]-4-yl-
【Iupac name】
1-(4-phenylphenyl)pentan-1-one
【CAS Registry number】
42916-73-4
【Synonyms】
1-(4-Biphenylyl)-1-pentanone
4-Pentanoylbiphenyl
4-Valerylbiphenyl
p-Phenylvalerophenone
【Molecular Formula】
C17H18O (Products with the same molecular formula)
【Molecular Weight】
238.3242
【Inchi】
InChI=1/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
【Canonical SMILES】
CCCCC(=O)C1=CC=C(C=C1)C2=CC=CC=C2
【MOL File】
42916-73-4.mol

Chemical and Physical Properties

【Density】
1.01 g/cm3
【Boiling Point】
368.7 °C at 760 mmHg
【Refractive Index】
1.547
【Flash Point】
158.8 °C
【Computed Properties】
Molecular Weight:238.32422 [g/mol]
Molecular Formula:C17H18O
XLogP3:4.9
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:5
Tautomer Count:2
Exact Mass:238.135765
MonoIsotopic Mass:238.135765
Topological Polar Surface Area:17.1
Heavy Atom Count:18
Formal Charge:0
Complexity:244
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:2
Effective Rotor Count:5
Conformer Sampling RMSD:0.6
CID Conformer Count:48

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