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68856-36-0

68856-36-0 | 2-ethylhexanoate; 2-hydroxyethyl-trimethyl-azanium

CAS No: 68856-36-0 Catalog No: AG006GHD MDL No:

Product Description

Catalog Number:
AG006GHD
Chemical Name:
2-ethylhexanoate; 2-hydroxyethyl-trimethyl-azanium
CAS Number:
68856-36-0
Molecular Formula:
C13H29NO3
Molecular Weight:
247.3743
IUPAC Name:
2-ethylhexanoate;2-hydroxyethyl(trimethyl)azanium
InChI:
InChI=1S/C8H16O2.C5H14NO/c1-3-5-6-7(4-2)8(9)10;1-6(2,3)4-5-7/h7H,3-6H2,1-2H3,(H,9,10);7H,4-5H2,1-3H3/q;+1/p-1
InChI Key:
XUZNXNABRSCKOA-UHFFFAOYSA-M
SMILES:
OCC[N+](C)(C)C.CCCCC(C(=O)[O-])CC
EC Number:
272-508-2

Properties

Complexity:
141  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.215g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
247.379g/mol
Monoisotopic Mass:
247.215g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
60.4A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0

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