(+/-)-cis- and trans-4,8-DIMETHYL-3,7-NONADIEN-2-OL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | (+/-)-CIS- AND TRANS-4,8-DIMETHYL-3,7-NONADIEN-2-OL |
| CAS number: | 67845-50-5 |
| JECFA number: | 1841 |
| FEMA number: | 4102 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | N |
| Report: | RS 952-JECFA 69/94 |
| Tox Monograph: | FAS 60-JECFA 69/622 |
| Specification: | FAO JECFA Monographs 5/99 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5365818 |
| IUPAC Name | (3E)-4,8-dimethylnona-3,7-dien-2-ol |
| InChI | InChI=1S/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8,11-12H,5,7H2,1-4H3/b10-8+ |
| InChI Key | NYPOJSCNHYUZRG-CSKARUKUSA-N |
| Canonical SMILES | CC(C=C(C)CCC=C(C)C)O |
| Molecular Formula | C11H20O |
| Wikipedia | 4,8-dimethyl-3,7-nonadien-2-ol,(3E)- |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 168.28 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 173.0 |
| 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 B S g g A I 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 F 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 | 168.151 |
| Exact Mass | 168.151 |
| XLogP3 | None |
| XLogP3-AA | 3.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9541 |
| Human Intestinal Absorption | HIA+ | 0.9746 |
| Caco-2 Permeability | Caco2+ | 0.7449 |
| P-glycoprotein Substrate | Non-substrate | 0.6059 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8356 |
| Non-inhibitor | 0.5882 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8578 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.6317 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7797 |
| CYP450 2D6 Substrate | Non-substrate | 0.8348 |
| CYP450 3A4 Substrate | Substrate | 0.5373 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7880 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8990 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9282 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8608 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9346 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6416 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8230 |
| Non-inhibitor | 0.8961 | |
| AMES Toxicity | Non AMES toxic | 0.9087 |
| Carcinogens | Carcinogens | 0.5443 |
| Fish Toxicity | High FHMT | 0.6926 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7925 |
| Honey Bee Toxicity | High HBT | 0.8554 |
| Biodegradation | Ready biodegradable | 0.8753 |
| Acute Oral Toxicity | III | 0.7903 |
| Carcinogenicity (Three-class) | Non-required | 0.6133 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9941 | LogS |
| Caco-2 Permeability | 1.4924 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5049 | LD50, mol/kg |
| Fish Toxicity | 1.2547 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0843 | 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 alcohol - Fatty acyl - Secondary 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