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125804-18-4 | Isononanoic acid, tridecyl ester
CAS No: 125804-18-4 Catalog No: AG000OSF MDL No:
Product Description
Catalog Number:
AG000OSF
Chemical Name:
Isononanoic acid, tridecyl ester
CAS Number:
125804-18-4
Molecular Formula:
C22H44O2
Molecular Weight:
340.5836
IUPAC Name:
tridecyl 7-methyloctanoate
InChI:
InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-17-20-24-22(23)19-16-14-15-18-21(2)3/h21H,4-20H2,1-3H3
InChI Key:
NRLLZRJXDKUVHM-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCOC(=O)CCCCCC(C)C
UNII:
0539372G7G
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
340.334g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
340.592g/mol
Monoisotopic Mass:
340.334g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.5
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