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127319-86-2 | Benzoic acid, 4-(phenylmethoxy)-, 1-methylheptyl ester
CAS No: 127319-86-2 Catalog No: AG000WX9 MDL No:
Product Description
Catalog Number:
AG000WX9
Chemical Name:
Benzoic acid, 4-(phenylmethoxy)-, 1-methylheptyl ester
CAS Number:
127319-86-2
Molecular Formula:
C22H28O3
Molecular Weight:
340.4559
IUPAC Name:
octan-2-yl 4-phenylmethoxybenzoate
InChI:
InChI=1S/C22H28O3/c1-3-4-5-7-10-18(2)25-22(23)20-13-15-21(16-14-20)24-17-19-11-8-6-9-12-19/h6,8-9,11-16,18H,3-5,7,10,17H2,1-2H3
InChI Key:
UXZXZHOYLIFWGP-UHFFFAOYSA-N
SMILES:
CCCCCCC(OC(=O)c1ccc(cc1)OCc1ccccc1)C
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
340.204g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
340.463g/mol
Monoisotopic Mass:
340.204g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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