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113518-78-8 | Benzoic acid, 4-(nonyloxy)-, 4-pentylphenyl ester
CAS No: 113518-78-8 Catalog No: AG0008W2 MDL No:
Product Description
Catalog Number:
AG0008W2
Chemical Name:
Benzoic acid, 4-(nonyloxy)-, 4-pentylphenyl ester
CAS Number:
113518-78-8
Molecular Formula:
C27H38O3
Molecular Weight:
410.5888
IUPAC Name:
(4-pentylphenyl) 4-nonoxybenzoate
InChI:
InChI=1S/C27H38O3/c1-3-5-7-8-9-10-12-22-29-25-20-16-24(17-21-25)27(28)30-26-18-14-23(15-19-26)13-11-6-4-2/h14-21H,3-13,22H2,1-2H3
InChI Key:
AHARXOUOWQCSRZ-UHFFFAOYSA-N
SMILES:
CCCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)CCCCC
Properties
Complexity:
420
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
410.282g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
410.598g/mol
Monoisotopic Mass:
410.282g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.7
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