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87221-88-3 | 2H-Pyran-2-one, 3,5-bis(1,1-dimethylethyl)-
CAS No: 87221-88-3 Catalog No: AG004RPP MDL No:
Product Description
Catalog Number:
AG004RPP
Chemical Name:
2H-Pyran-2-one, 3,5-bis(1,1-dimethylethyl)-
CAS Number:
87221-88-3
Molecular Formula:
C13H20O2
Molecular Weight:
208.2967
IUPAC Name:
3,5-ditert-butylpyran-2-one
InChI:
InChI=1S/C13H20O2/c1-12(2,3)9-7-10(13(4,5)6)11(14)15-8-9/h7-8H,1-6H3
InChI Key:
FDNCDGWCUNETCV-UHFFFAOYSA-N
SMILES:
O=c1occ(cc1C(C)(C)C)C(C)(C)C
Properties
Complexity:
333
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.146g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
208.301g/mol
Monoisotopic Mass:
208.146g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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