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113518-79-9 | Benzoic acid, 4-(decyloxy)-, 4-pentylphenyl ester
CAS No: 113518-79-9 Catalog No: AG0008W1 MDL No:
Product Description
Catalog Number:
AG0008W1
Chemical Name:
Benzoic acid, 4-(decyloxy)-, 4-pentylphenyl ester
CAS Number:
113518-79-9
Molecular Formula:
C28H40O3
Molecular Weight:
424.6154
IUPAC Name:
(4-pentylphenyl) 4-decoxybenzoate
InChI:
InChI=1S/C28H40O3/c1-3-5-7-8-9-10-11-13-23-30-26-21-17-25(18-22-26)28(29)31-27-19-15-24(16-20-27)14-12-6-4-2/h15-22H,3-14,23H2,1-2H3
InChI Key:
ZLZJMMPBUTVMJM-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)CCCCC
Properties
Complexity:
434
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
424.298g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
424.625g/mol
Monoisotopic Mass:
424.298g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.2
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