Benzeneacetic acid,...

Benzeneacetic acid, a-(1-hydroxy-3-methylcyclohexyl)-(CAS No. 5457-13-6)

Benzeneacetic acid, a-(1-hydroxy-3-methylcyclohexyl)-(CAS No. 5457-13-6)

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Benzeneacetic acid, a-(1-hydroxy-3-methylcyclohexyl)- 5457-13-6 98%

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  • Appearance:Solid
  • Application:Organic Chemicals
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Details:

【Name】
Benzeneacetic acid, a-(1-hydroxy-3-methylcyclohexyl)-
【CAS Registry number】
5457-13-6
【Synonyms】
Cyclohexaneaceticacid, 1-hydroxy-3-methyl-a-phenyl- (6CI,8CI)
NSC 21335
【Molecular Formula】
C15H20 O3 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C15H20O3/c1-11-6-5-9-15(18,10-11)13(14(16)17)12-7-3-2-4-8-12/h2-4,7-8,11,13,18H,5-6,9-10H2,1H3,(H,16,17)
【Canonical SMILES】
CC1CCCC(C1)(C(C2=CC=CC=C2)C(=O)O)O
【MOL File】
5457-13-6.mol
Chemical and Physical Properties
【Density】
1.171g/cm3
【Boiling Point】
401.9°Cat760mmHg
【Refractive Index】
1.566
【Flash Point】
211°C
【Computed Properties】
Molecular Weight:248.3175 [g/mol]
Molecular Formula:C15H20O3
XLogP3-AA:3.4
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:3
Exact Mass:248.141245
MonoIsotopic Mass:248.141245
Topological Polar Surface Area:57.5
Heavy Atom Count:18
Formal Charge:0
Complexity:296
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:3
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Ring Count:2
Effective Rotor Count:4.2
Conformer Sampling RMSD:0.6
CID Conformer Count:45

 

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