2,6-Dimethylhept-6-en-1-ol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2,6-Dimethylhept-6-en-1-ol |
| CAS number | 36806-46-9 |
| JECFA number | 348 |
| Flavouring type | substances |
| FL No. | 02.110 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 90%; secondary component 5-10% 2,6-methyl-5-hepten-1ol |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 169818 |
| IUPAC Name | 2,6-dimethylhept-6-en-1-ol |
| InChI | InChI=1S/C9H18O/c1-8(2)5-4-6-9(3)7-10/h9-10H,1,4-7H2,2-3H3 |
| InChI Key | GUIBQTSZYLPXBH-UHFFFAOYSA-N |
| Canonical SMILES | CC(CCCC(=C)C)CO |
| Molecular Formula | C9H18O |
| Wikipedia | 2,6-dimethyl-6-hepten-1-ol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 142.242 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 96.9 |
| 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 Q C g g A I C A A A A A g C A A g B C A A A A A A A g A A A A A A A A A A g A E A I A A Q A A Q A A E g A A A A A G A w G A M 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 | 142.136 |
| Exact Mass | 142.136 |
| XLogP3 | None |
| XLogP3-AA | 3.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9444 |
| Human Intestinal Absorption | HIA+ | 0.9717 |
| Caco-2 Permeability | Caco2+ | 0.7169 |
| P-glycoprotein Substrate | Non-substrate | 0.5968 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8656 |
| Non-inhibitor | 0.7227 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7822 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6706 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8465 |
| CYP450 2D6 Substrate | Non-substrate | 0.8350 |
| CYP450 3A4 Substrate | Non-substrate | 0.6057 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8073 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8791 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9134 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8979 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8430 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8161 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7633 |
| Non-inhibitor | 0.8618 | |
| AMES Toxicity | Non AMES toxic | 0.9288 |
| Carcinogens | Non-carcinogens | 0.6068 |
| Fish Toxicity | High FHMT | 0.9572 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8922 |
| Honey Bee Toxicity | High HBT | 0.7963 |
| Biodegradation | Ready biodegradable | 0.9259 |
| Acute Oral Toxicity | III | 0.5931 |
| Carcinogenicity (Three-class) | Non-required | 0.6604 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4523 | LogS |
| Caco-2 Permeability | 1.3779 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3919 | LD50, mol/kg |
| Fish Toxicity | 0.2296 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4714 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
From ClassyFire