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13653-03-7 | Pentaneperoxoic acid, 1,1-dimethylethyl ester
CAS No: 13653-03-7 Catalog No: AG001223 MDL No:
Product Description
Catalog Number:
AG001223
Chemical Name:
Pentaneperoxoic acid, 1,1-dimethylethyl ester
CAS Number:
13653-03-7
Molecular Formula:
C9H18O3
Molecular Weight:
174.2374
IUPAC Name:
tert-butyl pentaneperoxoate
InChI:
InChI=1S/C9H18O3/c1-5-6-7-8(10)11-12-9(2,3)4/h5-7H2,1-4H3
InChI Key:
FFIUNPRXUCRYFU-UHFFFAOYSA-N
SMILES:
CCCCC(=O)OOC(C)(C)C
Properties
Complexity:
135
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.126g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
174.24g/mol
Monoisotopic Mass:
174.126g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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