| CAS Number | 1094456-41-3 |
| Catalog Number | AG01A08V(AGN-PC-0WO10E) |
| Chemical Name | 9-(Propan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-one |
| IUPAC Name | 9-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one |
| InChI | InChI=1S/C13H16O2/c1-9(2)10-5-3-6-11-12(14)7-4-8-15-13(10)11/h3,5-6,9H,4,7-8H2,1-2H3 |
| InChI Key | SCUHRNUKLNWYTB-UHFFFAOYSA-N |
| MDL Number | MFCD11207557 |
| Molecular Formula | C13H16O2 |
| Molecular Weight | 204.2649 |
| SMILES | CC(C1=C2C(C(CCCO2)=O)=CC=C1)C |
| Synonyms | 9-(propan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-one,
1094456-41-3,
ZINC36928557,
AKOS009328117,
MCULE-3827391207,
NE39070,
Z1456185001,
9-Isopropyl-3,4-dihydro-2H-benzo[b]oxepin-5-one,
|
| Complexity | 235 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 204.115g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 204.269g/mol |
| Monoisotopic Mass | 204.115g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number