| CAS Number | 17687-63-7 |
| Catalog Number | AG0024YH(AGN-PC-0NJ2FO) |
| Chemical Name | 1-Chloro-3-methylbutan-2-one |
| IUPAC Name | 1-chloro-3-methylbutan-2-one |
| InChI | InChI=1S/C5H9ClO/c1-4(2)5(7)3-6/h4H,3H2,1-2H3 |
| InChI Key | GGTWUPLPAPTFAR-UHFFFAOYSA-N |
| MDL Number | MFCD19160714 |
| Molecular Formula | C5H9ClO |
| Molecular Weight | 120.5774 |
| SMILES | CC(C)C(CCl)=O |
| Synonyms | 1-chloro-3-methylbutan-2-one,
17687-63-7,
1-chloro-3-methyl-2-butanone,
1-chloro-3-methyl-butan-2-one,
GGTWUPLPAPTFAR-UHFFFAOYSA-N,
2-Butanone, 1-chloro-3-methyl-,
1-Chlor-3-methylbutanon,
3-methylbutanonyl chloride,
SCHEMBL5250933,
2-Butanone, 3-methyl-1-chloro,
CTK0E3689,
DTXSID90499388,
ZINC39233795,
AKOS006240520,
NE29447,
687C637,
|
| Complexity | 68.5 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 120.034g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 120.576g/mol |
| Monoisotopic Mass | 120.034g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 17.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
Certificate of Analysis
Lot Number