| CAS Number | 1156601-57-8 |
| Catalog Number | AG01AAA6(AGN-PC-0WOCJV) |
| Chemical Name | 7-tert-Butyl-2,3-dihydro-1-benzofuran-3-one |
| IUPAC Name | 7-tert-butyl-1-benzofuran-3-one |
| InChI | InChI=1S/C12H14O2/c1-12(2,3)9-6-4-5-8-10(13)7-14-11(8)9/h4-6H,7H2,1-3H3 |
| InChI Key | HGPYMMGKQVMBIP-UHFFFAOYSA-N |
| MDL Number | MFCD12187661 |
| Molecular Formula | C12H14O2 |
| Molecular Weight | 190.2384 |
| SMILES | CC(C1=C2C(C(CO2)=O)=CC=C1)(C)C |
| Synonyms | 7-tert-butyl-2,3-dihydro-1-benzofuran-3-one,
1156601-57-8,
AC1Q1LTX,
ZINC35652507,
AKOS009562595,
MCULE-8572538358,
EN300-67595,
Z1416284252,
|
| Complexity | 239 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 190.099g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 190.242g/mol |
| Monoisotopic Mass | 190.099g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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Certificate of Analysis
Lot Number