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72512-75-5 | 1,4-Benzenedicarboxylicacid, isooctyl 2-phenoxyethyl ester (9CI)
CAS No: 72512-75-5 Catalog No: AG005GKE MDL No:
Product Description
Catalog Number:
AG005GKE
Chemical Name:
1,4-Benzenedicarboxylicacid, isooctyl 2-phenoxyethyl ester (9CI)
CAS Number:
72512-75-5
Molecular Formula:
C24H30O5
Molecular Weight:
398.4920
IUPAC Name:
1-O-(6-methylheptyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
InChI:
InChI=1S/C24H30O5/c1-19(2)9-5-4-8-16-28-23(25)20-12-14-21(15-13-20)24(26)29-18-17-27-22-10-6-3-7-11-22/h3,6-7,10-15,19H,4-5,8-9,16-18H2,1-2H3
InChI Key:
OCSJGBJBLWZYQQ-UHFFFAOYSA-N
SMILES:
CC(CCCCCOC(=O)c1ccc(cc1)C(=O)OCCOc1ccccc1)C
EC Number:
276-710-1
Properties
Complexity:
462
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.209g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
398.499g/mol
Monoisotopic Mass:
398.209g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
61.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.4
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