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Chem Iso Butyl Acetate | Cheminformatics

Iso Butyl Acetate


  • SKU Code: CH137526
Chemical Name - Iso Butyl Acetate
Mol Weight - 116.159
Smiles - CC(C)COC(C)=O
Property Name Property Value
Mol NameIso Butyl Acetate
Molweight116.159
Monoisotopic Mass116.08373
Clogp1.2078
Clogs-1.317
H Acceptors2
Total Surface Area104.29
Relative Psa0.22092
Polar Surface Area26.3
Druglikeness-1.6276
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritanthigh
Shape Index0.75
Molecular Flexibility0.55007
Molecular Complexity0.59725
Fragments1
Non H Atoms8
Non Ch Atoms2
Electronegative Atoms2
Rotatable Bonds3
Sp3 Atoms6
Symmetric Atoms1
SmilesCC(C)COC(C)=O
InChIKeyInChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
InChIGJRQTCIYDGXPES-UHFFFAOYSA-N

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