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88167-08-2 | 1,6-Hexanedione, 1,6-bis[4-(pentyloxy)phenyl]-
CAS No: 88167-08-2 Catalog No: AG004FPS MDL No:
Product Description
Catalog Number:
AG004FPS
Chemical Name:
1,6-Hexanedione, 1,6-bis[4-(pentyloxy)phenyl]-
CAS Number:
88167-08-2
Molecular Formula:
C28H38O4
Molecular Weight:
438.5989
IUPAC Name:
1,6-bis(4-pentoxyphenyl)hexane-1,6-dione
InChI:
InChI=1S/C28H38O4/c1-3-5-9-21-31-25-17-13-23(14-18-25)27(29)11-7-8-12-28(30)24-15-19-26(20-16-24)32-22-10-6-4-2/h13-20H,3-12,21-22H2,1-2H3
InChI Key:
MHCBRILOHYOAEO-UHFFFAOYSA-N
SMILES:
CCCCCOc1ccc(cc1)C(=O)CCCCC(=O)c1ccc(cc1)OCCCCC
Properties
Complexity:
456
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
438.277g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
438.608g/mol
Monoisotopic Mass:
438.277g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.1
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