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162050-42-2 | 1(3H)-Isobenzofuranone, 3-butyl-3-hydroxy-
CAS No: 162050-42-2 Catalog No: AG001SOR MDL No:
Product Description
Catalog Number:
AG001SOR
Chemical Name:
1(3H)-Isobenzofuranone, 3-butyl-3-hydroxy-
CAS Number:
162050-42-2
Molecular Formula:
C12H14O3
Molecular Weight:
206.2378
IUPAC Name:
3-butyl-3-hydroxy-2-benzofuran-1-one
InChI:
InChI=1S/C12H14O3/c1-2-3-8-12(14)10-7-5-4-6-9(10)11(13)15-12/h4-7,14H,2-3,8H2,1H3
InChI Key:
PWRAUQMRDXDCHM-UHFFFAOYSA-N
SMILES:
CCCCC1(O)OC(=O)c2c1cccc2
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.094g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
206.241g/mol
Monoisotopic Mass:
206.094g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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