| CAS Number | 625099-32-3 |
| Catalog Number | AG01B5JM(AGN-PC-044RH0) |
| Chemical Name | 3,3-Dimethyl-2,3-dihydropyran-4-one |
| IUPAC Name | 3,3-dimethyl-2H-pyran-4-one |
| InChI | InChI=1S/C7H10O2/c1-7(2)5-9-4-3-6(7)8/h3-4H,5H2,1-2H3 |
| InChI Key | BGGDKAQMCPVWJR-UHFFFAOYSA-N |
| MDL Number | MFCD23703033 |
| Molecular Formula | C7H10O2 |
| Molecular Weight | 126.1531 |
| SMILES | O=C1C(C)(COC=C1)C |
| Synonyms | 625099-32-3,
SCHEMBL13226314,
ZINC144780741,
3,3-dimethyl-3,4-dihydro-2H-pyran-4-one,
FT-0750713,
3,3-DIMETHYL-2,3-DIHYDROPYRAN-4-ONE,
2,3-dihydro-3,3-dimethyl-4H-Pyran-4-one,
|
| Complexity | 156 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 126.068g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 126.155g/mol |
| Monoisotopic Mass | 126.068g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number