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84286-75-9 | 2,2-bis(Hydroxymethyl)-1,3-propanediol-2-ethylhexanoate
CAS No: 84286-75-9 Catalog No: AG004XZE MDL No:
Product Description
Catalog Number:
AG004XZE
Chemical Name:
2,2-bis(Hydroxymethyl)-1,3-propanediol-2-ethylhexanoate
CAS Number:
84286-75-9
Molecular Formula:
C13H28O6
Molecular Weight:
280.3578
IUPAC Name:
2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethylhexanoic acid
InChI:
InChI=1S/C8H16O2.C5H12O4/c1-3-5-6-7(4-2)8(9)10;6-1-5(2-7,3-8)4-9/h7H,3-6H2,1-2H3,(H,9,10);6-9H,1-4H2
InChI Key:
HVHARNWCHRYVII-UHFFFAOYSA-N
SMILES:
OCC(CO)(CO)CO.CCCCC(C(=O)O)CC
Properties
Complexity:
151
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.189g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
280.361g/mol
Monoisotopic Mass:
280.189g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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