3-methyl-6-phenyl-hexan-3-ol 5406-61-1 98%
【Name】
3-methyl-6-phenylhexan-3-ol
【CAS Registry number】
5406-61-1
【Synonyms】
3-methyl-6-phenylhexan-3-ol
NSC7042
AC1L5B14
AC1Q77C1
NSC-7042
AR-1F4361
【Molecular Formula】
C13H20O (Products with the same molecular formula)
【Molecular Weight】
192.2973
【Inchi】
InChI=1/C13H20O/c1-3-13(2,14)11-7-10-12-8-5-4-6-9-12/h4-6,8-9,14H,3,7,10-11H2,1-2H3
【Canonical SMILES】
CCC(C)(CCCC1=CC=CC=C1)O
【MOL File】
5406-61-1.mol
Chemical and Physical Properties
【Density】
0.95g/cm3
【Boiling Point】
296.7°C at 760 mmHg
【Refractive Index】
1.509
【Flash Point】
117.9°C
【Computed Properties】
Molecular Weight:192.2973 [g/mol]
Molecular Formula:C13H20O
XLogP3-AA:3.4
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:5
Exact Mass:192.151415
MonoIsotopic Mass:192.151415
Topological Polar Surface Area:20.2
Heavy Atom Count:14
Formal Charge:0
Complexity:149
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:1
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:5
Conformer Sampling RMSD:0.6
CID Conformer Count:43
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