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86921-16-6 | Butanoic acid, 2-bromo-, 3-methylbutyl ester
CAS No: 86921-16-6 Catalog No: AG004LA2 MDL No:
Product Description
Catalog Number:
AG004LA2
Chemical Name:
Butanoic acid, 2-bromo-, 3-methylbutyl ester
CAS Number:
86921-16-6
Molecular Formula:
C9H17BrO2
Molecular Weight:
237.1341
IUPAC Name:
3-methylbutyl 2-bromobutanoate
InChI:
InChI=1S/C9H17BrO2/c1-4-8(10)9(11)12-6-5-7(2)3/h7-8H,4-6H2,1-3H3
InChI Key:
GCJBTYPWFGSYIX-UHFFFAOYSA-N
SMILES:
CCC(C(=O)OCCC(C)C)Br
Properties
Complexity:
135
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.041g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
237.137g/mol
Monoisotopic Mass:
236.041g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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