2-Methylhexan-3-ol
General Information
| Chemical name | 2-Methylhexan-3-ol |
| CAS number | 617-29-8 |
| COE number | 10266 |
| Flavouring type | substances |
| FL No. | 02.177 |
| 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 | 12040 |
| IUPAC Name | 2-methylhexan-3-ol |
| InChI | InChI=1S/C7H16O/c1-4-5-7(8)6(2)3/h6-8H,4-5H2,1-3H3 |
| InChI Key | RGRUUTLDBCWYBL-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(C(C)C)O |
| Molecular Formula | C7H16O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.204 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 50.3 |
| CACTVS Substructure Key Fingerprint | A A A D c e B g 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 R S g g A I 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 E A I A A A A A Q A A E A A A A A A E A A A 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 | 116.12 |
| Exact Mass | 116.12 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9758 |
| Human Intestinal Absorption | HIA+ | 0.9951 |
| Caco-2 Permeability | Caco2+ | 0.7811 |
| P-glycoprotein Substrate | Non-substrate | 0.6445 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8492 |
| Non-inhibitor | 0.8814 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9348 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3890 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8296 |
| CYP450 2D6 Substrate | Non-substrate | 0.8055 |
| CYP450 3A4 Substrate | Non-substrate | 0.5776 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6206 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9193 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9324 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9173 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9687 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9104 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9277 |
| Non-inhibitor | 0.8157 | |
| AMES Toxicity | Non AMES toxic | 0.9539 |
| Carcinogens | Carcinogens | 0.5773 |
| Fish Toxicity | High FHMT | 0.5078 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8836 |
| Honey Bee Toxicity | High HBT | 0.7760 |
| Biodegradation | Ready biodegradable | 0.8488 |
| Acute Oral Toxicity | III | 0.8730 |
| Carcinogenicity (Three-class) | Non-required | 0.7353 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2915 | LogS |
| Caco-2 Permeability | 1.4132 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8926 | LD50, mol/kg |
| Fish Toxicity | 2.1088 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1446 | 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 | Secondary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary alcohol - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
From ClassyFire