Isoamyl nonanoate
PubChem CID: 522676
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| Compound Synonyms | Isoamyl nonanoate, 3-Methylbutyl nonanoate, Isoamyl nonoate, 7779-70-6, Isoamyl pelargonate, Isopentyl nonanoate, Isoamyl nonylate, Nonanoic acid, 3-methylbutyl ester, Isopentyl nonylate, Isopentyl pelargonate, 3-Methylbutyl pelargonate, Nonanoic acid, isopentyl ester, FEMA No. 2078, UNII-IY73YYK1JQ, IY73YYK1JQ, EINECS 231-933-3, DTXSID8064804, ISOAMYL NONANOATE [FHFI], ISOPENTYL ALCOHOL, NONANOATE, Nonanoic acid,3-methylbutyl ester, Isopentyl nonanoate #, Pelargonsaureisoamylester, Isoamyl nonanoate, >=96%, SCHEMBL1171845, DTXCID5048003, CHEBI:179780, Nonanoic acid 3-methylbutyl ester, LMFA07010761, WE(4:0(3Me)/9:0), DB-244679, NS00020349, Q27280950 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCCC=O)OCCCC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Description | Present in banana (Musa sapientum). Flavouring ingredient. 3-Methylbutyl nonanoate is found in fruits. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 164.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutyl nonanoate |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H28O2 |
| Inchi Key | SHGMLOSSRPFLKG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | 3-Methylbutyl nonanoate, 3-Methylbutyl pelargonate, Isoamyl nonanoate, Isoamyl nonoate, Isoamyl nonylate, Isoamyl pelargonate, Isopentyl nonanoate, Isopentyl nonylate, Isopentyl pelargonate, Nonanoic acid, 3-methylbutyl ester, Nonanoic acid, isopentyl ester, 3-Methylbutyl nonanoic acid, isoamyl nonanoate |
| Substituent Name | Fatty acid ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isoamyl nonanoate |
| Kingdom | Organic compounds |
| Exact Mass | 228.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 228.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3 |
| Smiles | CCCCCCCCC(=O)OCCC(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108