trans-3,7-Dimethylocta-2,6-dienal
General Information
| Chemical name | trans-3,7-Dimethylocta-2,6-dienal |
| CAS number | 141-27-5 |
| Flavouring type | substances |
| FL No. | 05.188 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 638011 |
| IUPAC Name | (2E)-3,7-dimethylocta-2,6-dienal |
| InChI | InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+ |
| InChI Key | WTEVQBCEXWBHNA-JXMROGBWSA-N |
| Canonical SMILES | CC(=CCCC(=CC=O)C)C |
| Molecular Formula | C10H16O |
| Wikipedia | geranial |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.237 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 171.0 |
| 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 A C A A A A E g A A A I A A Q A A A A A A g A A I A Q 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 | 152.12 |
| Exact Mass | 152.12 |
| XLogP3 | None |
| XLogP3-AA | 3.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9693 |
| Human Intestinal Absorption | HIA+ | 0.9919 |
| Caco-2 Permeability | Caco2+ | 0.7731 |
| P-glycoprotein Substrate | Non-substrate | 0.6241 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7279 |
| Non-inhibitor | 0.6155 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8728 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.7403 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8180 |
| CYP450 2D6 Substrate | Non-substrate | 0.8435 |
| CYP450 3A4 Substrate | Non-substrate | 0.5241 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7287 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9265 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9534 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9229 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9851 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7571 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8752 |
| Non-inhibitor | 0.9220 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.5847 |
| Fish Toxicity | High FHMT | 0.8846 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9921 |
| Honey Bee Toxicity | High HBT | 0.8387 |
| Biodegradation | Ready biodegradable | 0.8838 |
| Acute Oral Toxicity | III | 0.8232 |
| Carcinogenicity (Three-class) | Non-required | 0.5545 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1228 | LogS |
| Caco-2 Permeability | 1.6712 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6001 | LD50, mol/kg |
| Fish Toxicity | 0.4489 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0157 | 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 - 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 acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
From ClassyFire