ETHYL 2-NONYNOATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ETHYL OCTYNE CARBONATE |
| Chemical Names: | ETHYL 2-NONYNOATE |
| CAS number: | 10031-92-2 |
| COE number: | 480 |
| JECFA number: | 1352 |
| FEMA number: | 2448 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2004 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 928-JECFA 63/77 |
| Tox Monograph: | FAS 54-JECFA 63/317 |
| Specification: | COMPENDIUM ADDENDUM 12/FNP 52 Add. 12/80 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61451 |
| IUPAC Name | ethyl non-2-ynoate |
| InChI | InChI=1S/C11H18O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-8H2,1-2H3 |
| InChI Key | BFZNMUGAZYAMTG-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCC#CC(=O)OCC |
| Molecular Formula | C11H18O2 |
| Wikipedia | ethyl-2-nonynoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 182.263 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 195.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 A A A A A C A C g g A I C C A A A B A B I E A C Q C A g A A A A A A A A A A A A A A A A A A A I A A A A C A A A A A A A A A A E A g 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 182.131 |
| Exact Mass | 182.131 |
| XLogP3 | None |
| XLogP3-AA | 4.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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 | 1 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Alpha,beta-unsaturated carboxylic ester - Ynoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire