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138749-01-6 | Benzoic acid, 2-hydroxyoctadecyl-, 2-ethylhexyl ester (9CI)
CAS No: 138749-01-6 Catalog No: AG0019GV MDL No:
Product Description
Catalog Number:
AG0019GV
Chemical Name:
Benzoic acid, 2-hydroxyoctadecyl-, 2-ethylhexyl ester (9CI)
CAS Number:
138749-01-6
Molecular Formula:
C33H58O3
Molecular Weight:
502.8118
IUPAC Name:
2-ethylhexyl 2-(2-hydroxyoctadecyl)benzoate
InChI:
InChI=1S/C33H58O3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-25-31(34)27-30-24-21-22-26-32(30)33(35)36-28-29(6-3)23-8-5-2/h21-22,24,26,29,31,34H,4-20,23,25,27-28H2,1-3H3
InChI Key:
PMVQDYBPMPYLHN-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCC(Cc1ccccc1C(=O)OCC(CCCC)CC)O
Properties
Complexity:
491
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
502.439g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
502.824g/mol
Monoisotopic Mass:
502.439g/mol
Rotatable Bond Count:
25
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
12.8
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