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126198-74-1 | 1,2-Benzenedicarboxylic acid, 1-isononyl 2-(phenylmethyl) ester
CAS No: 126198-74-1 Catalog No: AG000SB3 MDL No:
Product Description
Catalog Number:
AG000SB3
Chemical Name:
1,2-Benzenedicarboxylic acid, 1-isononyl 2-(phenylmethyl) ester
CAS Number:
126198-74-1
Molecular Formula:
C24H30O4
Molecular Weight:
382.4926
IUPAC Name:
2-O-benzyl 1-O-(7-methyloctyl) benzene-1,2-dicarboxylate
InChI:
InChI=1S/C24H30O4/c1-19(2)12-6-3-4-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-20-13-7-5-8-14-20/h5,7-10,13-16,19H,3-4,6,11-12,17-18H2,1-2H3
InChI Key:
IZTZLYGDXPHVQF-UHFFFAOYSA-N
SMILES:
CC(CCCCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1)C
Properties
Complexity:
454
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
382.214g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
382.5g/mol
Monoisotopic Mass:
382.214g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.3
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