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139270-03-4 | Benzoic acid, 4-[1-(hexyloxy)ethyl]-, 4-(octyloxy)phenyl ester
CAS No: 139270-03-4 Catalog No: AG001AN2 MDL No:
Product Description
Catalog Number:
AG001AN2
Chemical Name:
Benzoic acid, 4-[1-(hexyloxy)ethyl]-, 4-(octyloxy)phenyl ester
CAS Number:
139270-03-4
Molecular Formula:
C29H42O4
Molecular Weight:
454.6414
IUPAC Name:
(4-octoxyphenyl) 4-(1-hexoxyethyl)benzoate
InChI:
InChI=1S/C29H42O4/c1-4-6-8-10-11-13-23-32-27-18-20-28(21-19-27)33-29(30)26-16-14-25(15-17-26)24(3)31-22-12-9-7-5-2/h14-21,24H,4-13,22-23H2,1-3H3
InChI Key:
HEYVENOFWWMMPW-UHFFFAOYSA-N
SMILES:
CCCCCCCCOc1ccc(cc1)OC(=O)c1ccc(cc1)C(OCCCCCC)C
Properties
Complexity:
478
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.308g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
454.651g/mol
Monoisotopic Mass:
454.308g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
44.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
9.1
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