2,4-Dimethyl-4-nonanol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2,4-Dimethyl-4-nonanol |
| CAS number | 74356-31-3 |
| JECFA number | 1850 |
| Flavouring type | substances |
| FL No. | 02.253 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 3018500 |
| IUPAC Name | 2,4-dimethylnonan-4-ol |
| InChI | InChI=1S/C11H24O/c1-5-6-7-8-11(4,12)9-10(2)3/h10,12H,5-9H2,1-4H3 |
| InChI Key | ZCYIZHWZWCLYQE-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(C)(CC(C)C)O |
| Molecular Formula | C11H24O |
| Wikipedia | 2,4-dimethyl-4-nonanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 172.312 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| Complexity | 110.0 |
| 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 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 I A A A A A Q A A E A A A A A A G A w M 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 | 172.183 |
| Exact Mass | 172.183 |
| XLogP3 | None |
| XLogP3-AA | 3.8 |
| 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 | 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+ | 0.9837 |
| Human Intestinal Absorption | HIA+ | 0.9905 |
| Caco-2 Permeability | Caco2+ | 0.7710 |
| P-glycoprotein Substrate | Substrate | 0.5082 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8605 |
| Non-inhibitor | 0.6131 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9209 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4601 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8234 |
| CYP450 2D6 Substrate | Non-substrate | 0.8410 |
| CYP450 3A4 Substrate | Substrate | 0.5176 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5605 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8007 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9341 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8736 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9318 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8390 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9377 |
| Non-inhibitor | 0.6950 | |
| AMES Toxicity | Non AMES toxic | 0.9576 |
| Carcinogens | Carcinogens | 0.5398 |
| Fish Toxicity | High FHMT | 0.8100 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9890 |
| Honey Bee Toxicity | High HBT | 0.7654 |
| Biodegradation | Not ready biodegradable | 0.7243 |
| Acute Oral Toxicity | III | 0.8214 |
| Carcinogenicity (Three-class) | Non-required | 0.7272 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2685 | LogS |
| Caco-2 Permeability | 1.3423 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5321 | LD50, mol/kg |
| Fish Toxicity | 0.9764 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4653 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tertiary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Tertiary alcohol - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
From ClassyFire