1,3-DIOXANE, 5-METHYL-2-(2-METHYLPROPYL)-, CIS-

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50888759

Structure

InChI Key MBEPJPZPFKXSPV-DTORHVGOSA-N
Smiles C[C@H]1CO[C@H](OC1)CC(C)C
InChI
InChI=1S/C9H18O2/c1-7(2)4-9-10-5-8(3)6-11-9/h7-9H,4-6H2,1-3H3/t8-,9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O2
Molecular Weight 158.13
AlogP 2.04
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 18.46
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 166301-22-0
NORMAN SUSDAT
ChemSpider 50645424.0
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