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114431-73-1 | 2-Buten-1-one, 1-[4-(1-hydroxy-1-methylethyl)phenyl]-, (E)- (9CI)
CAS No: 114431-73-1 Catalog No: AG000BC0 MDL No:
Product Description
Catalog Number:
AG000BC0
Chemical Name:
2-Buten-1-one, 1-[4-(1-hydroxy-1-methylethyl)phenyl]-, (E)- (9CI)
CAS Number:
114431-73-1
Molecular Formula:
C13H16O2
Molecular Weight:
204.2649
IUPAC Name:
1-[4-(2-hydroxypropan-2-yl)phenyl]but-2-en-1-one
InChI:
InChI=1S/C13H16O2/c1-4-5-12(14)10-6-8-11(9-7-10)13(2,3)15/h4-9,15H,1-3H3
InChI Key:
WCCPVWBRIPCOBV-UHFFFAOYSA-N
SMILES:
C/C=C/C(=O)c1ccc(cc1)C(O)(C)C
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.115g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
204.269g/mol
Monoisotopic Mass:
204.115g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.1
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