Nonyl octanoate
PubChem CID: 589365
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| Compound Synonyms | Nonyl octanoate, Nonyl caprylate, Nonyl octylate, 7786-48-3, Octanoic acid, nonyl ester, FEMA No. 2790, UNII-X6F9O759XX, X6F9O759XX, EINECS 232-099-3, NONYL OCTANOATE [FHFI], DTXSID50228474, Octanoic acid, nonylester, Nonyl octanoate #, SCHEMBL333302, FEMA 2790, DTXCID70150965, CHEBI:169078, LMFA07010978, NS00022795, Q27293602, 232-099-3 |
|---|---|
| Ghose Rule | False |
| 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 | CCCCCCCCCOC=O)CCCCCCC |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used in food flavouring. |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | nonyl octanoate |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H34O2 |
| Inchi Key | HSGQXSBXGSRINJ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | FEMA 2790, Nonyl caprylate, Nonyl octanoate, Nonyl octylate, Octanoic acid, nonyl ester, Nonyl octanoic acid, nonyl octanoate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Nonyl octanoate |
| Kingdom | Organic compounds |
| Exact Mass | 270.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 270.5 |
| 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/C17H34O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2/h3-16H2,1-2H3 |
| Smiles | CCCCCCCCCOC(=O)CCCCCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohol esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701211