2,6-DIMETHYL-10-METHYLENE-2,6,11-DODECATRIENAL
Relevant Data
Food Additives Approved in the United States
General Information
| Synonyms: | beta-SINENSAL |
| Chemical Names: | 2,6-DIMETHYL-10-METHYLENE-2,6,11-DODECATRIENAL |
| CAS number: | 60066-88-8 |
| JECFA number: | 1227 |
| FEMA number: | 3141 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2003 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 922-JECFA 61/75 |
| Tox Monograph: | FAS 52-JECFA 61/289 |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add. 11/113 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5281535 |
| IUPAC Name | (2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienal |
| InChI | InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+ |
| InChI Key | NOPLRNXKHZRXHT-YFVJMOTDSA-N |
| Canonical SMILES | CC(=CCCC(=C)C=C)CCC=C(C)C=O |
| Molecular Formula | C15H22O |
| Wikipedia | (2E,6E)-β-sinensal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 218.34 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 8 |
| Complexity | 305.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I 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 A C g g A I C A A A A A A C I A i h S g A A A A A A g A A A I C A E A A E g I A A I A A Q A A A A A A g A A I A Y I 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 = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 218.167 |
| Exact Mass | 218.167 |
| XLogP3 | None |
| XLogP3-AA | 4.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| 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+ | 0.9676 |
| Human Intestinal Absorption | HIA+ | 0.9804 |
| Caco-2 Permeability | Caco2+ | 0.7902 |
| P-glycoprotein Substrate | Non-substrate | 0.6006 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6976 |
| Non-inhibitor | 0.5802 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8275 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3394 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8677 |
| CYP450 2D6 Substrate | Non-substrate | 0.8521 |
| CYP450 3A4 Substrate | Non-substrate | 0.6222 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6074 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9302 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9587 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9303 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9720 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7958 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7257 |
| Non-inhibitor | 0.8980 | |
| AMES Toxicity | Non AMES toxic | 0.9078 |
| Carcinogens | Carcinogens | 0.5068 |
| Fish Toxicity | High FHMT | 0.9888 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9934 |
| Honey Bee Toxicity | High HBT | 0.7982 |
| Biodegradation | Ready biodegradable | 0.8244 |
| Acute Oral Toxicity | III | 0.8492 |
| Carcinogenicity (Three-class) | Non-required | 0.5899 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0889 | LogS |
| Caco-2 Permeability | 1.4043 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5339 | LD50, mol/kg |
| Fish Toxicity | -1.0399 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6622 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Sesquiterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sesquiterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Farsesane sesquiterpenoid - Sesquiterpenoid - Medium-chain aldehyde - Enal - Alpha,beta-unsaturated aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
From ClassyFire