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13931-38-9 | Pentanoic acid, 5-bromo-, 1-methylethyl ester
CAS No: 13931-38-9 Catalog No: AG001AQI MDL No:
Product Description
Catalog Number:
AG001AQI
Chemical Name:
Pentanoic acid, 5-bromo-, 1-methylethyl ester
CAS Number:
13931-38-9
Molecular Formula:
C8H15BrO2
Molecular Weight:
223.1075
IUPAC Name:
propan-2-yl 5-bromopentanoate
InChI:
InChI=1S/C8H15BrO2/c1-7(2)11-8(10)5-3-4-6-9/h7H,3-6H2,1-2H3
InChI Key:
BNMDVZUARWALIW-UHFFFAOYSA-N
SMILES:
BrCCCCC(=O)OC(C)C
Properties
Complexity:
113
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.026g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
223.11g/mol
Monoisotopic Mass:
222.026g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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