| CAS Number | 28544-93-6 |
| Catalog Number | AG00C2JY(AGN-PC-07ZRRS) |
| Chemical Name | 1,4-Dioxepan-6-one |
| IUPAC Name | 1,4-dioxepan-6-one |
| InChI | InChI=1S/C5H8O3/c6-5-3-7-1-2-8-4-5/h1-4H2 |
| InChI Key | ZBEJPWPZAMESBJ-UHFFFAOYSA-N |
| MDL Number | MFCD11865273 |
| Molecular Formula | C5H8O3 |
| Molecular Weight | 116.1152 |
| SMILES | O=C1COCCOC1 |
| Synonyms | 1,4-dioxepan-6-one,
28544-93-6,
[1,4]Dioxepan-6-one,
SCHEMBL3727885,
DTXSID00676800,
ZBEJPWPZAMESBJ-UHFFFAOYSA-N,
ZINC40435264,
AKOS015918359,
BC686130,
I14-8339,
|
| Complexity | 79.7 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 116.047g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 116.116g/mol |
| Monoisotopic Mass | 116.047g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 35.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number