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113818-02-3 | Octanoic acid, 3-[(2-ethyl-1-oxohexyl)oxy]-2,2-dimethylpropyl ester
CAS No: 113818-02-3 Catalog No: AG0009T6 MDL No:
Product Description
Catalog Number:
AG0009T6
Chemical Name:
Octanoic acid, 3-[(2-ethyl-1-oxohexyl)oxy]-2,2-dimethylpropyl ester
CAS Number:
113818-02-3
Molecular Formula:
C21H40O4
Molecular Weight:
356.5399
IUPAC Name:
[3-(2-ethylhexanoyloxy)-2,2-dimethylpropyl] octanoate
InChI:
InChI=1S/C21H40O4/c1-6-9-11-12-13-15-19(22)24-16-21(4,5)17-25-20(23)18(8-3)14-10-7-2/h18H,6-17H2,1-5H3
InChI Key:
HQIUYXKTLNJCGI-UHFFFAOYSA-N
SMILES:
CCCCCCCC(=O)OCC(COC(=O)C(CCCC)CC)(C)C
Properties
Complexity:
363
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
356.293g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
356.547g/mol
Monoisotopic Mass:
356.293g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
7
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