(+/-)-2,4,8-TRIMETHYL-7-NONEN-2-OL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 437770-28-0 |
| JECFA number: | 1644 |
| FEMA number: | 4212 |
| 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 | 14614417 |
| IUPAC Name | 2,4,8-trimethylnon-7-en-2-ol |
| InChI | InChI=1S/C12H24O/c1-10(2)7-6-8-11(3)9-12(4,5)13/h7,11,13H,6,8-9H2,1-5H3 |
| InChI Key | QRDZETOZNQTTCN-UHFFFAOYSA-N |
| Canonical SMILES | CC(CCC=C(C)C)CC(C)(C)O |
| Molecular Formula | C12H24O |
| Wikipedia | 2,4,8-trimethyl-7-nonen-2-ol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 184.323 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 164.0 |
| 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 U 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 A A I A A Q A A Q A A E g A A I A A O A w E 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 | 20.2 |
| Monoisotopic Mass | 184.183 |
| Exact Mass | 184.183 |
| XLogP3 | None |
| XLogP3-AA | 3.8 |
| 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+ | 0.9757 |
| Human Intestinal Absorption | HIA+ | 0.9693 |
| Caco-2 Permeability | Caco2+ | 0.7340 |
| P-glycoprotein Substrate | Substrate | 0.5822 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8118 |
| Non-inhibitor | 0.7663 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8943 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3634 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7967 |
| CYP450 2D6 Substrate | Non-substrate | 0.8601 |
| CYP450 3A4 Substrate | Substrate | 0.6091 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6921 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8435 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9414 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8032 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8739 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7195 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8819 |
| Non-inhibitor | 0.8264 | |
| AMES Toxicity | Non AMES toxic | 0.9093 |
| Carcinogens | Non-carcinogens | 0.5322 |
| Fish Toxicity | High FHMT | 0.6795 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7555 |
| Honey Bee Toxicity | High HBT | 0.8330 |
| Biodegradation | Not ready biodegradable | 0.5369 |
| Acute Oral Toxicity | III | 0.8329 |
| Carcinogenicity (Three-class) | Non-required | 0.6369 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3692 | LogS |
| Caco-2 Permeability | 1.3964 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3925 | LD50, mol/kg |
| Fish Toxicity | 1.3144 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3224 | 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