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850313-27-8 | 1,4-Benzenedicarboxylic acid, 4-(hexyloxy)phenyl 1-methylheptyl ester
CAS No: 850313-27-8 Catalog No: AG004PY6 MDL No:
Product Description
Catalog Number:
AG004PY6
Chemical Name:
1,4-Benzenedicarboxylic acid, 4-(hexyloxy)phenyl 1-methylheptyl ester
CAS Number:
850313-27-8
Molecular Formula:
C28H38O5
Molecular Weight:
454.5983
IUPAC Name:
1-O-(4-hexoxyphenyl) 4-O-octan-2-yl benzene-1,4-dicarboxylate
InChI:
InChI=1S/C28H38O5/c1-4-6-8-10-12-22(3)32-27(29)23-13-15-24(16-14-23)28(30)33-26-19-17-25(18-20-26)31-21-11-9-7-5-2/h13-20,22H,4-12,21H2,1-3H3
InChI Key:
ICAXNSMVYCIJJR-UHFFFAOYSA-N
SMILES:
CCCCCCOc1ccc(cc1)OC(=O)c1ccc(cc1)C(=O)OC(CCCCCC)C
Properties
Complexity:
532
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.272g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
454.607g/mol
Monoisotopic Mass:
454.272g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
61.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
8.8
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