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113844-68-1 | Benzoic acid, 4-(nonyloxy)-, 4-(2-methyl-1-oxobutoxy)phenyl ester
CAS No: 113844-68-1 Catalog No: AG0009UT MDL No:
Product Description
Catalog Number:
AG0009UT
Chemical Name:
Benzoic acid, 4-(nonyloxy)-, 4-(2-methyl-1-oxobutoxy)phenyl ester
CAS Number:
113844-68-1
Molecular Formula:
C27H36O5
Molecular Weight:
440.5717
IUPAC Name:
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
InChI:
InChI=1S/C27H36O5/c1-4-6-7-8-9-10-11-20-30-23-14-12-22(13-15-23)27(29)32-25-18-16-24(17-19-25)31-26(28)21(3)5-2/h12-19,21H,4-11,20H2,1-3H3
InChI Key:
SHIPCMZKSDBUGL-UHFFFAOYSA-N
SMILES:
CCCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)OC(=O)C(CC)C
Properties
Complexity:
518
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
440.256g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
440.58g/mol
Monoisotopic Mass:
440.256g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
61.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
8.4
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