| CAS Number | 1609400-38-5 |
| Catalog Number | AG00J1FZ |
| Chemical Name | 3-(3,5-dimethyl-1H-pyrazol-1-yl)propanal hydrate |
| IUPAC Name | 3-(3,5-dimethylpyrazol-1-yl)propanal;hydrate |
| InChI | InChI=1S/C8H12N2O.H2O/c1-7-6-8(2)10(9-7)4-3-5-11;/h5-6H,3-4H2,1-2H3;1H2 |
| InChI Key | RGAZYFUQZNAXGB-UHFFFAOYSA-N |
| MDL Number | MFCD13193954 |
| Molecular Formula | C8H14N2O2 |
| Molecular Weight | 170.209 |
| SMILES | N1=C(C)C=C(C)N1CCC([H])=O.O |
| Synonyms | 3-(3,5-Dimethyl-1H-pyrazol-1-yl)propanal hydrate,
1609400-38-5,
SCHEMBL2563274,
ZX-CM004322,
MFCD13193954,
947404-89-9,
|
| Complexity | 138 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 170.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 170.212g/mol |
| Monoisotopic Mass | 170.106g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 35.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number