2-BUTYL-2,4-DIMETHYL-1,3-DIOXANE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70976667

Structure

InChI Key OJNPEUTUBVMNQK-UHFFFAOYSA-N
Smiles O1CCC(OC1(C)CCCC)C
InChI
InChI=1/C10H20O2/c1-4-5-7-10(3)11-8-6-9(2)12-10/h9H,4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20O2
Molecular Weight 172.15
AlogP 2.72
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 18.46
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 61152-38-3
NORMAN SUSDAT
PubChem 6454132
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