Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5Y25PZR32U
EPA CompTox DTXSID2073194

Structure

InChI Key KUMXLFIBWFCMOJ-UHFFFAOYSA-N
Smiles CCCC(C)(C)CC
InChI
InChI=1S/C8H18/c1-5-7-8(3,4)6-2/h5-7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H18
Molecular Weight 114.14
AlogP 3.22
Number of Rotational Bond 3.0
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 563-16-6
NORMAN SUSDAT
FDA SRS 5Y25PZR32U
PubChem 11233
ChemSpider 10759.0