| CAS Number | 62849-03-0 |
| Catalog Number | AG01A5CD(AGN-PC-0T68B6) |
| Chemical Name | Ethyl α,γ-dioxo-1,3-benzodioxole-5-butanoate |
| IUPAC Name | ethyl 4-(1,3-benzodioxol-5-yl)-2,4-dioxobutanoate |
| InChI | InChI=1S/C13H12O6/c1-2-17-13(16)10(15)6-9(14)8-3-4-11-12(5-8)19-7-18-11/h3-5H,2,6-7H2,1H3 |
| InChI Key | ZYJILSFACFQGEV-UHFFFAOYSA-N |
| MDL Number | MFCD03411533 |
| Molecular Formula | C13H12O6 |
| Molecular Weight | 264.2308 |
| SMILES | O=C(C(CC(C1=CC=C2OCOC2=C1)=O)=O)OCC |
| Synonyms | ethyl 4-(2H-1,3-benzodioxol-5-yl)-2,4-dioxobutanoate,
62849-03-0,
AKOS000210545,
ZINC100476874,
NE38381,
1,3-benzodioxole-5-butanoic acid, a,g-dioxo-, ethyl ester,
|
| Complexity | 377 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 264.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 264.233g/mol |
| Monoisotopic Mass | 264.063g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 78.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number