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88945-69-1 | Pentanoic acid, 2-oxo-, 1,1-dimethylethyl ester
CAS No: 88945-69-1 Catalog No: AG00487O MDL No:
Product Description
Catalog Number:
AG00487O
Chemical Name:
Pentanoic acid, 2-oxo-, 1,1-dimethylethyl ester
CAS Number:
88945-69-1
Molecular Formula:
C9H16O3
Molecular Weight:
172.2215
IUPAC Name:
tert-butyl 2-oxopentanoate
InChI:
InChI=1S/C9H16O3/c1-5-6-7(10)8(11)12-9(2,3)4/h5-6H2,1-4H3
InChI Key:
RKWJIFVZULBMHX-UHFFFAOYSA-N
SMILES:
CCCC(=O)C(=O)OC(C)(C)C
Properties
Complexity:
177
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.11g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.224g/mol
Monoisotopic Mass:
172.11g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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