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126-53-4 | Nonanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester
CAS No: 126-53-4 Catalog No: AG000QOY MDL No:
Product Description
Catalog Number:
AG000QOY
Chemical Name:
Nonanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester
CAS Number:
126-53-4
Molecular Formula:
C30H58O8--
Molecular Weight:
546.7767
IUPAC Name:
2,3-di(nonanoyloxy)propyl nonanoate
InChI:
InChI=1S/C30H56O6/c1-4-7-10-13-16-19-22-28(31)34-25-27(36-30(33)24-21-18-15-12-9-6-3)26-35-29(32)23-20-17-14-11-8-5-2/h27H,4-26H2,1-3H3
InChI Key:
YRIMSXJXBHUHJT-UHFFFAOYSA-N
SMILES:
CCCCCCCCC(=O)[O-].CCCCCCCCC(=O)[O-].CCCCCCCCC(=O)OCC(CO)O
EC Number:
204-791-5
UNII:
7QCU1321U4
NSC Number:
5647
Properties
Complexity:
502
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
512.408g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
512.772g/mol
Monoisotopic Mass:
512.408g/mol
Rotatable Bond Count:
29
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.6
Literature
| Title | Journal |
|---|---|
| Blood D-(-)-3-hydroxybutyrate concentrations after oral administration of trioctanoin, trinonanoin, or tridecanoin to newborn rhesus monkeys (Macaca mulatta). | Comparative medicine 20101201 |
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