METHYL 3,7-DIMETHYL-6-OCTENOATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | METHYL CITRONELLATE |
| Chemical Names: | METHYL 3,7-DIMETHYLOCT-6-ENOATE |
| CAS number: | 2270-60-2 |
| COE number: | 10781 |
| JECFA number: | 354 |
| FEMA number: | 3361 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1998 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 891-JECFA 51/68 |
| Tox Monograph: | FAS 42-JECFA 51/267 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/144 (2000) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61290 |
| IUPAC Name | methyl 3,7-dimethyloct-6-enoate |
| InChI | InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3 |
| InChI Key | ZFLPOPCZMXGUOJ-UHFFFAOYSA-N |
| Canonical SMILES | CC(CCC=C(C)C)CC(=O)OC |
| Molecular Formula | C11H20O2 |
| Wikipedia | methyl rhodinolate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 184.279 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 179.0 |
| 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 D Q C A 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 A B I A A Q A A A A A E g A A I A A O I S A A O 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 | 184.146 |
| Exact Mass | 184.146 |
| XLogP3 | None |
| XLogP3-AA | 3.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| 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+ | 0.9396 |
| Human Intestinal Absorption | HIA+ | 0.9811 |
| Caco-2 Permeability | Caco2+ | 0.7083 |
| P-glycoprotein Substrate | Non-substrate | 0.5974 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7037 |
| Non-inhibitor | 0.6679 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8839 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4914 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8484 |
| CYP450 2D6 Substrate | Non-substrate | 0.8778 |
| CYP450 3A4 Substrate | Substrate | 0.5457 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8046 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9154 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9546 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8845 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9597 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8316 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8889 |
| Non-inhibitor | 0.9110 | |
| AMES Toxicity | Non AMES toxic | 0.9186 |
| Carcinogens | Carcinogens | 0.5133 |
| Fish Toxicity | High FHMT | 0.9002 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9719 |
| Honey Bee Toxicity | High HBT | 0.8613 |
| Biodegradation | Ready biodegradable | 0.9075 |
| Acute Oral Toxicity | III | 0.6006 |
| Carcinogenicity (Three-class) | Non-required | 0.6069 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5024 | LogS |
| Caco-2 Permeability | 1.3345 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5653 | LD50, mol/kg |
| Fish Toxicity | 1.0166 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6255 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acyclic monoterpenoid - Fatty acid methyl ester - Fatty acid ester - Fatty acyl - Methyl 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 acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
From ClassyFire