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850080-34-1 | Hexanoic acid, 3-(bromomethyl)-2,5-dimethyl-, ethyl ester, (2S,3S)-
CAS No: 850080-34-1 Catalog No: AG004Q0E MDL No:
Product Description
Catalog Number:
AG004Q0E
Chemical Name:
Hexanoic acid, 3-(bromomethyl)-2,5-dimethyl-, ethyl ester, (2S,3S)-
CAS Number:
850080-34-1
Molecular Formula:
C11H21BrO2
Molecular Weight:
265.1872
IUPAC Name:
ethyl (2S,3S)-3-(bromomethyl)-2,5-dimethylhexanoate
InChI:
InChI=1S/C11H21BrO2/c1-5-14-11(13)9(4)10(7-12)6-8(2)3/h8-10H,5-7H2,1-4H3/t9-,10+/m0/s1
InChI Key:
NJMHIKAELGFXGT-VHSXEESVSA-N
SMILES:
CCOC(=O)[C@H]([C@H](CC(C)C)CBr)C
Properties
Complexity:
169
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
264.072g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
265.191g/mol
Monoisotopic Mass:
264.072g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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