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113806-17-0 | 1-Butanol, 2-methyl-, 1-methanesulfonate
CAS No: 113806-17-0 Catalog No: AG0009QW MDL No:
Product Description
Catalog Number:
AG0009QW
Chemical Name:
1-Butanol, 2-methyl-, 1-methanesulfonate
CAS Number:
113806-17-0
Molecular Formula:
C6H14O3S
Molecular Weight:
166.2386
IUPAC Name:
methanesulfonic acid;2-methylbutan-1-ol
InChI:
InChI=1S/C5H12O.CH4O3S/c1-3-5(2)4-6;1-5(2,3)4/h5-6H,3-4H2,1-2H3;1H3,(H,2,3,4)
InChI Key:
NYGMWSOSTHGTJT-UHFFFAOYSA-N
SMILES:
CCC(COS(=O)(=O)C)C
Properties
Complexity:
120
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
184.077g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
184.25g/mol
Monoisotopic Mass:
184.077g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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