| CAS Number | 1018054-02-8 |
| Catalog Number | AG01BXI0 |
| Chemical Name | 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid |
| IUPAC Name | 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid |
| InChI | InChI=1S/C13H16O4/c14-13(15)4-1-3-10-5-6-11-12(9-10)17-8-2-7-16-11/h5-6,9H,1-4,7-8H2,(H,14,15) |
| InChI Key | IIHOORNILCTRKW-UHFFFAOYSA-N |
| MDL Number | MFCD09881140 |
| Molecular Formula | C13H16O4 |
| Molecular Weight | 236.2637 |
| SMILES | OC(CCCC1=CC2=C(OCCCO2)C=C1)=O |
| Synonyms | 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid,
1018054-02-8,
ZINC20217142,
AKOS009208085,
Z2689172087,
|
| Complexity | 254 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 236.105g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 236.267g/mol |
| Monoisotopic Mass | 236.105g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 55.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number