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113588-16-2 | Hydroperoxide, 1-methyl-1-(methylphenyl)propyl (9CI)
CAS No: 113588-16-2 Catalog No: AG00092X MDL No:
Product Description
Catalog Number:
AG00092X
Chemical Name:
Hydroperoxide, 1-methyl-1-(methylphenyl)propyl (9CI)
CAS Number:
113588-16-2
Molecular Formula:
C11H16O2
Molecular Weight:
180.2435
IUPAC Name:
1-(2-hydroperoxybutan-2-yl)-2-methylbenzene
InChI:
InChI=1S/C11H16O2/c1-4-11(3,13-12)10-8-6-5-7-9(10)2/h5-8,12H,4H2,1-3H3
InChI Key:
LXPURERFSRACHF-UHFFFAOYSA-N
SMILES:
CCC(c1ccccc1C)(OO)C
Properties
Complexity:
158
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.115g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
180.247g/mol
Monoisotopic Mass:
180.115g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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