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74161-80-1 | Benzoic acid, 4-nonyl-, 4-(octyloxy)phenyl ester
CAS No: 74161-80-1 Catalog No: AG005DVP MDL No:
Product Description
Catalog Number:
AG005DVP
Chemical Name:
Benzoic acid, 4-nonyl-, 4-(octyloxy)phenyl ester
CAS Number:
74161-80-1
Molecular Formula:
C30H44O3
Molecular Weight:
452.6686
IUPAC Name:
(4-octoxyphenyl) 4-nonylbenzoate
InChI:
InChI=1S/C30H44O3/c1-3-5-7-9-11-12-14-16-26-17-19-27(20-18-26)30(31)33-29-23-21-28(22-24-29)32-25-15-13-10-8-6-4-2/h17-24H,3-16,25H2,1-2H3
InChI Key:
LIFGFXHSHJHSJN-UHFFFAOYSA-N
SMILES:
CCCCCCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)OCCCCCCCC
Properties
Complexity:
461
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
452.329g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
452.679g/mol
Monoisotopic Mass:
452.329g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
11.3
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