6-METHYL-5-HEPTEN-2-OL
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 6-METHYL-5-HEPTEN-2-OL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 1569-60-4 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 20745 |
| IUPAC Name | 6-methylhept-5-en-2-ol |
| InChI | InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3 |
| InChI Key | OHEFFKYYKJVVOX-UHFFFAOYSA-N |
| Canonical SMILES | CC(CCC=C(C)C)O |
| Molecular Formula | C8H16O |
| Wikipedia | sulcatol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.215 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 90.7 |
| 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 E A I A A Q A A Q A A E g A A I A 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 | 128.12 |
| Exact Mass | 128.12 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9422 |
| Human Intestinal Absorption | HIA+ | 0.9918 |
| Caco-2 Permeability | Caco2+ | 0.7514 |
| P-glycoprotein Substrate | Non-substrate | 0.5790 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7347 |
| Non-inhibitor | 0.8368 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9034 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.5411 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8338 |
| CYP450 2D6 Substrate | Non-substrate | 0.8251 |
| CYP450 3A4 Substrate | Substrate | 0.5108 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7421 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9156 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9330 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8902 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9198 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8156 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8365 |
| Non-inhibitor | 0.8804 | |
| AMES Toxicity | Non AMES toxic | 0.9165 |
| Carcinogens | Non-carcinogens | 0.5598 |
| Fish Toxicity | High FHMT | 0.6037 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9240 |
| Honey Bee Toxicity | High HBT | 0.8398 |
| Biodegradation | Ready biodegradable | 0.9433 |
| Acute Oral Toxicity | III | 0.8661 |
| Carcinogenicity (Three-class) | Non-required | 0.6585 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0150 | LogS |
| Caco-2 Permeability | 1.4663 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6419 | LD50, mol/kg |
| Fish Toxicity | 1.4950 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1022 | 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 - 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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
From ClassyFire