Ammonium isobutyrate
PubChem CID: 168034
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| Compound Synonyms | Ammonium isobutyrate, 22228-82-6, Caswell No. 044AA, Propanoic acid, 2-methyl-, ammonium salt, isobutyric acid, ammonium salt, UNII-3F03259M1O, EINECS 244-850-2, Propanoic acid, 2-methyl-, ammonium salt (1:1), EPA Pesticide Chemical Code 101501, GR-9234, DTXSID2066771, 3F03259M1O, SCHEMBL929931, DTXCID4036645, NS00084133, Q27257129, 244-850-2 |
|---|---|
| Topological Polar Surface Area | 41.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 51.1 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | azanium, 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Molecular Formula | C4H11NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDUBPQGQPBQGGN-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Logs | 0.527 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.657 |
| Compound Name | Ammonium isobutyrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 105.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 105.079 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 105.14 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.8782505999999999 |
| Inchi | InChI=1S/C4H8O2.H3N/c1-3(2)4(5)6, /h3H,1-2H3,(H,5,6), 1H3 |
| Smiles | CC(C)C(=O)[O-].[NH4+] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients