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113923-18-5 | Propanoic acid, [bis(1,1-dimethylethyl)hydroxyphenyl]-, octyl ester (9CI)
CAS No: 113923-18-5 Catalog No: AG000A39 MDL No:
Product Description
Catalog Number:
AG000A39
Chemical Name:
Propanoic acid, [bis(1,1-dimethylethyl)hydroxyphenyl]-, octyl ester (9CI)
CAS Number:
113923-18-5
Molecular Formula:
C25H42O3
Molecular Weight:
390.5992
IUPAC Name:
octyl 2-(3,4-ditert-butyl-2-hydroxyphenyl)propanoate
InChI:
InChI=1S/C25H42O3/c1-9-10-11-12-13-14-17-28-23(27)18(2)19-15-16-20(24(3,4)5)21(22(19)26)25(6,7)8/h15-16,18,26H,9-14,17H2,1-8H3
InChI Key:
PTCVIPGWVGINKV-UHFFFAOYSA-N
SMILES:
CCCCCCCCOC(=O)C(c1ccc(c(c1O)C(C)(C)C)C(C)(C)C)C
Properties
Complexity:
457
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
390.313g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
390.608g/mol
Monoisotopic Mass:
390.313g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
8.7
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