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85508-25-4 | Butanoic acid,3-hydroxy-2,2-dimethylhexyl ester
CAS No: 85508-25-4 Catalog No: AG004RP7 MDL No:
Product Description
Catalog Number:
AG004RP7
Chemical Name:
Butanoic acid,3-hydroxy-2,2-dimethylhexyl ester
CAS Number:
85508-25-4
Molecular Formula:
C12H24O3
Molecular Weight:
216.3172
IUPAC Name:
(3-hydroxy-2,2-dimethylhexyl) butanoate
InChI:
InChI=1S/C12H24O3/c1-5-7-10(13)12(3,4)9-15-11(14)8-6-2/h10,13H,5-9H2,1-4H3
InChI Key:
MILAEHMPRCLZIF-UHFFFAOYSA-N
SMILES:
CCCC(=O)OCC(C(CCC)O)(C)C
EC Number:
287-450-3
Properties
Complexity:
187
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.173g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
216.321g/mol
Monoisotopic Mass:
216.173g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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