3,3-Dimethylbutan-2-ol
General Information
| Chemical name | 3,3-Dimethylbutan-2-ol |
| CAS number | 464-07-3 |
| Flavouring type | substances |
| FL No. | 02.142 |
| 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 | 10045 |
| IUPAC Name | 3,3-dimethylbutan-2-ol |
| InChI | InChI=1S/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3 |
| InChI Key | DFOXKPDFWGNLJU-UHFFFAOYSA-N |
| Canonical SMILES | CC(C(C)(C)C)O |
| Molecular Formula | C6H14O |
| Wikipedia | 3,3-dimethyl-2-butanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.177 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 51.7 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 h 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 A A A A A A Q A A A A A A A A A A A A A A J 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 | 102.104 |
| Exact Mass | 102.104 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9780 |
| Human Intestinal Absorption | HIA+ | 0.9862 |
| Caco-2 Permeability | Caco2+ | 0.6881 |
| P-glycoprotein Substrate | Non-substrate | 0.7704 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9371 |
| Non-inhibitor | 0.9509 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9401 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5311 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8001 |
| CYP450 2D6 Substrate | Non-substrate | 0.8739 |
| CYP450 3A4 Substrate | Non-substrate | 0.5945 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9568 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9391 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9253 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9788 |
| Non-inhibitor | 0.9300 | |
| AMES Toxicity | Non AMES toxic | 0.9518 |
| Carcinogens | Carcinogens | 0.7451 |
| Fish Toxicity | Low FHMT | 0.8185 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9858 |
| Honey Bee Toxicity | High HBT | 0.8595 |
| Biodegradation | Not ready biodegradable | 0.8245 |
| Acute Oral Toxicity | III | 0.8522 |
| Carcinogenicity (Three-class) | Non-required | 0.5809 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5576 | LogS |
| Caco-2 Permeability | 1.3717 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4633 | LD50, mol/kg |
| Fish Toxicity | 3.2226 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.7377 | 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