(E)- and (Z)-2,4,8-TRIMETHYL-3,7-NONADIEN-2-OL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 479547-57-4 |
| JECFA number: | 1645 |
| FEMA number: | 4211 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4- JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 21972054 |
| IUPAC Name | (3E)-2,4,8-trimethylnona-3,7-dien-2-ol |
| InChI | InChI=1S/C12H22O/c1-10(2)7-6-8-11(3)9-12(4,5)13/h7,9,13H,6,8H2,1-5H3/b11-9+ |
| InChI Key | BPIALUCKEZWHIF-PKNBQFBNSA-N |
| Canonical SMILES | CC(=CCCC(=CC(C)(C)O)C)C |
| Molecular Formula | C12H22O |
| Wikipedia | (3E)-2,4,8-trimethyl-3,7-nonadien-2-ol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 182.307 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 205.0 |
| 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 C A A A D E S A g A A C A A A A A g C A A i B C A A A A A A A g A A A A C A A A A A g A B A I A A Q A A E A A A g A A I E A 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 | 20.2 |
| Monoisotopic Mass | 182.167 |
| Exact Mass | 182.167 |
| XLogP3 | None |
| XLogP3-AA | 3.5 |
| 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 | 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+ | 0.9772 |
| Human Intestinal Absorption | HIA+ | 0.9665 |
| Caco-2 Permeability | Caco2+ | 0.7238 |
| P-glycoprotein Substrate | Non-substrate | 0.5349 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8459 |
| Non-inhibitor | 0.5517 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8614 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.4866 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7836 |
| CYP450 2D6 Substrate | Non-substrate | 0.8652 |
| CYP450 3A4 Substrate | Substrate | 0.6029 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8051 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8375 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9299 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8022 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9073 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6168 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9087 |
| Non-inhibitor | 0.9019 | |
| AMES Toxicity | Non AMES toxic | 0.9031 |
| Carcinogens | Carcinogens | 0.5225 |
| Fish Toxicity | High FHMT | 0.5652 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6245 |
| Honey Bee Toxicity | High HBT | 0.8579 |
| Biodegradation | Ready biodegradable | 0.5909 |
| Acute Oral Toxicity | III | 0.7081 |
| Carcinogenicity (Three-class) | Non-required | 0.5913 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0556 | LogS |
| Caco-2 Permeability | 1.5078 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3839 | LD50, mol/kg |
| Fish Toxicity | 1.3799 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4553 | 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 - Tertiary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - 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