Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID80952316

Structure

InChI Key RSROEZYGRKHVMN-UHFFFAOYSA-N
Smiles C1CO1.CCC(CO)(CO)CO
InChI
InChI=1S/C6H14O3.C2H4O/c1-2-6(3-7,4-8)5-9;1-2-3-1/h7-9H,2-5H2,1H3;1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H18O4
Molecular Weight 178.12
AlogP -0.62
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 73.22
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 29860-47-7
NORMAN SUSDAT
PubChem 169100