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84236-44-2 | Benzoic acid, 4-(octyloxy)-, 4-(2-methylbutyl)phenyl ester
CAS No: 84236-44-2 Catalog No: AG0002AL MDL No:
Product Description
Catalog Number:
AG0002AL
Chemical Name:
Benzoic acid, 4-(octyloxy)-, 4-(2-methylbutyl)phenyl ester
CAS Number:
84236-44-2
Molecular Formula:
C26H36O3
Molecular Weight:
396.5622
IUPAC Name:
[4-(2-methylbutyl)phenyl] 4-octoxybenzoate
InChI:
InChI=1S/C26H36O3/c1-4-6-7-8-9-10-19-28-24-17-13-23(14-18-24)26(27)29-25-15-11-22(12-16-25)20-21(3)5-2/h11-18,21H,4-10,19-20H2,1-3H3
InChI Key:
XSEXHHROOVDZBQ-UHFFFAOYSA-N
SMILES:
CCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C
EC Number:
282-476-1
Properties
Complexity:
420
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
396.266g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
396.571g/mol
Monoisotopic Mass:
396.266g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
8.9
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