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Chemical Product CAS:63335-23-91-(2,6-Dihydroxyphenyl)-9-phenyl-1-nonanone

CAS:63335-23-9
1-(2,6-Dihydroxyphenyl)-9-phenyl-1-nonanone

  • CAS No:

    63335-23-9
  • Name:

    1-(2,6-Dihydroxyphenyl)-9-phenyl-1-nonanone
  • Molecular Formula:

    C21H26O3
  • Molecular Weight:

    326.4293
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1-(2,6-Dihydroxyphenyl)-9-phenyl-1-nonanone ( CASNO:63335-23-9 )

Identification and Related Records
Name:
1-(2,6-Dihydroxyphenyl)-9-phenyl-1-nonanone
CAS Registry number:
63335-23-9
Iupac name:
1-(2,6-dihydroxyphenyl)-9-phenylnonan-1-one
Synonyms:
1-(2,6-Dihydroxyphenyl)-9-phenyl-1-nonanone
Malabaricone A
Molecular Formula:
C21H26O3
Molecular Weight:
326.4293
Inchi:
InChI=1/C21H26O3/c22-18(21-19(23)15-10-16-20(21)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,23-24H,1-4,6,9,11,14H2
Canonical SMILES:
C1=CC=C(C=C1)CCCCCCCCC(=O)C2=C(C=CC=C2O)O
Chemical and Physical Properties
Density:
1.11g/cm3
Boiling Point:
488.1°C at 760 mmHg
Refractive Index:
1.573
Flash Point:
263.1°C
Computed Properties:
Molecular Weight:326.42934 [g/mol]
Molecular Formula:C21H26O3
XLogP3-AA:6.4
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:10
Tautomer Count:12
Exact Mass:326.188195
MonoIsotopic Mass:326.188195
Topological Polar Surface Area:57.5
Heavy Atom Count:24
Formal Charge:0
Complexity:339
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 Donor Count:2
Feature 3D Ring Count:2
Effective Rotor Count:10
Conformer Sampling RMSD:1
CID Conformer Count:474
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