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2492-18-4 | Hexanoic acid, 1,1-dimethylethyl ester
CAS No: 2492-18-4 Catalog No: AG002PVA MDL No:
Product Description
Catalog Number:
AG002PVA
Chemical Name:
Hexanoic acid, 1,1-dimethylethyl ester
CAS Number:
2492-18-4
Molecular Formula:
C10H20O2
Molecular Weight:
172.2646
IUPAC Name:
tert-butyl hexanoate
InChI:
InChI=1S/C10H20O2/c1-5-6-7-8-9(11)12-10(2,3)4/h5-8H2,1-4H3
InChI Key:
DANUJARGWMPVQX-UHFFFAOYSA-N
SMILES:
CCCCCC(=O)OC(C)(C)C
Properties
Complexity:
133
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.146g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.268g/mol
Monoisotopic Mass:
172.146g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
Literature
| Title | Journal |
|---|---|
| Iridium-catalyzed alpha-alkylation of acetates with primary alcohols and diols. | Journal of the American Chemical Society 20100303 |
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