Ammonium isovalerate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Ammonium isovalerate |
| CAS number | 7563-33-9 |
| COE number | 464 |
| JECFA number | 1203 |
| Flavouring type | substances |
| FL No. | 16.001 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10103158 |
| IUPAC Name | azanium;3-methylbutanoate |
| InChI | InChI=1S/C5H10O2.H3N/c1-4(2)3-5(6)7;/h4H,3H2,1-2H3,(H,6,7);1H3 |
| InChI Key | RKCHCKMAQPJXBM-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC(=O)[O-].[NH4+] |
| Molecular Formula | C5H13NO2 |
| Wikipedia | ammonium isovalerate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 119.164 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 61.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A Q A A A A D Q C A g A A C C A A A A A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B A A A A A A A A A E A A A A A A A A A A A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 41.1 |
| Monoisotopic Mass | 119.095 |
| Exact Mass | 119.095 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acids and conjugates |
| Intermediate Tree Nodes | Branched fatty acids |
| Direct Parent | Methyl-branched fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Methyl-branched fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. |
From ClassyFire