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113437-29-9 | Propanoic acid, 2,2-dimethyl-3-oxo-, 1,1-dimethylethyl ester
CAS No: 113437-29-9 Catalog No: AG0008LN MDL No:
Product Description
Catalog Number:
AG0008LN
Chemical Name:
Propanoic acid, 2,2-dimethyl-3-oxo-, 1,1-dimethylethyl ester
CAS Number:
113437-29-9
Molecular Formula:
C9H16O3
Molecular Weight:
172.2215
IUPAC Name:
tert-butyl 2,2-dimethyl-3-oxopropanoate
InChI:
InChI=1S/C9H16O3/c1-8(2,3)12-7(11)9(4,5)6-10/h6H,1-5H3
InChI Key:
JWRQJTAGHDNUQX-UHFFFAOYSA-N
SMILES:
O=CC(C(=O)OC(C)(C)C)(C)C
Properties
Complexity:
186
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:
4
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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