Benzenebutanoic aci...

Benzenebutanoic acid, g-oxo-a-phenyl-, methyl ester 5344-60-5

Benzenebutanoic acid, g-oxo-a-phenyl-, methyl ester 5344-60-5

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1 Gram

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  • Purity: 99%
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Keywords

Benzenebutanoic acid, g-oxo-a-phenyl-, methyl ester 5344-60-5 C17H16 O3

Quick Details

  • Appearance:Solid
  • Application:Organic Chemicals
  • PackAge:as requested
  • ProductionCapacity:100|Kilogram|Month
  • Storage:room temperature
  • Transportation:as requested

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Details:

Identification and Related Records
【Name】
Benzenebutanoic acid, g-oxo-a-phenyl-, methyl ester
【CAS Registry number】
5344-60-5
【Synonyms】
Hydratropicacid, b-benzoyl-, methyl ester(6CI,7CI,8CI)
NSC 1138
【Molecular Formula】
C17H16 O3 (Products with the same molecular formula)
【Molecular Weight】
268.3071
【Inchi】
InChI=1/C17H16O3/c1-20-17(19)15(13-8-4-2-5-9-13)12-16(18)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3
【Canonical SMILES】
COC(=O)C(CC(=O)C1=CC=CC=C1)C2=CC=CC=C2
Chemical and Physical Properties
【Density】
1.139g/cm3
【Boiling Point】
411.8°C at 760 mmHg
【Refractive Index】
1.562
【Flash Point】
182°C
【Computed Properties】
Molecular Weight:268.30714 [g/mol]
Molecular Formula:C17H16O3
XLogP3-AA:3.1
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:6
Tautomer Count:2
Exact Mass:268.109944
MonoIsotopic Mass:268.109944
Topological Polar Surface Area:43.4
Heavy Atom Count:20
Formal Charge:0
Complexity:325
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Ring Count:2
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:76

 

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