3,7-DIMETHYL-2,6-OCTADIEN-1-YL 2-ETHYLBUTANOATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | GERANYL 2-ETHYLBUTANOATE |
| Chemical Names: | trans-3,7-DIMETHYL-2,6-OCTADIEN-1-YL 2-ETHYLBUTANOATE |
| CAS number: | 73019-14-4 |
| COE number: | 11667 |
| JECFA number: | 78 |
| FEMA number: | 3339 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1997 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 49 |
| Specs Code: | N,T |
| Report: | TRS 884-JECFA 49/64 |
| Tox Monograph: | FAS 40-JECFA 49/329 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/112 (2001) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5362579 |
| IUPAC Name | [(2E)-3,7-dimethylocta-2,6-dienyl] 2-ethylbutanoate |
| InChI | InChI=1S/C16H28O2/c1-6-15(7-2)16(17)18-12-11-14(5)10-8-9-13(3)4/h9,11,15H,6-8,10,12H2,1-5H3/b14-11+ |
| InChI Key | PFVYLGTZGQUUOT-SDNWHVSQSA-N |
| Canonical SMILES | CCC(CC)C(=O)OCC=C(C)CCC=C(C)C |
| Molecular Formula | C16H28O2 |
| Wikipedia | geranyl 2-ethylbutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 252.398 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 9 |
| Complexity | 292.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 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 D Q C g g A I C C A A A B A C I A i D S C A A A A A A g A A A A C A E A A A g A B B I A I Q A C E A A E g A A I I A I A A A A K 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 | 252.209 |
| Exact Mass | 252.209 |
| XLogP3 | None |
| XLogP3-AA | 5.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9310 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6885 |
| P-glycoprotein Substrate | Non-substrate | 0.5723 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7393 |
| Inhibitor | 0.5259 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8668 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5539 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8761 |
| CYP450 2D6 Substrate | Non-substrate | 0.8761 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7113 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8843 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9181 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8720 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9519 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5821 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9087 |
| Non-inhibitor | 0.8706 | |
| AMES Toxicity | Non AMES toxic | 0.9439 |
| Carcinogens | Carcinogens | 0.5740 |
| Fish Toxicity | High FHMT | 0.9771 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9988 |
| Honey Bee Toxicity | High HBT | 0.8618 |
| Biodegradation | Ready biodegradable | 0.9713 |
| Acute Oral Toxicity | IV | 0.6459 |
| Carcinogenicity (Three-class) | Non-required | 0.5238 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6425 | LogS |
| Caco-2 Permeability | 1.1974 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2666 | LD50, mol/kg |
| Fish Toxicity | 0.4466 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1618 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohol esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohol esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol ester - Monoterpenoid - Acyclic monoterpenoid - Fatty acid 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 alcohol esters. These are ester derivatives of a fatty alcohol. |
From ClassyFire