2-Ethylbutan-1-ol
General Information
| Chemical name | 2-Ethylbutan-1-ol |
| CAS number | 97-95-0 |
| COE number | 543 |
| Flavouring type | substances |
| FL No. | 02.043 |
| 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 | 7358 |
| IUPAC Name | 2-ethylbutan-1-ol |
| InChI | InChI=1S/C6H14O/c1-3-6(4-2)5-7/h6-7H,3-5H2,1-2H3 |
| InChI Key | TZYRSLHNPKPEFV-UHFFFAOYSA-N |
| Canonical SMILES | CCC(CC)CO |
| Molecular Formula | C6H14O |
| Wikipedia | 2-ethylbutanol |
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 | 3 |
| Complexity | 31.2 |
| 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 Q C 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 A A A A A K 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 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9636 |
| Human Intestinal Absorption | HIA+ | 0.9963 |
| Caco-2 Permeability | Caco2+ | 0.7387 |
| P-glycoprotein Substrate | Non-substrate | 0.7647 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9682 |
| Non-inhibitor | 0.9695 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9103 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6763 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8217 |
| CYP450 2D6 Substrate | Non-substrate | 0.8795 |
| CYP450 3A4 Substrate | Non-substrate | 0.7772 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7502 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9024 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9340 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9150 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9631 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9328 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9638 |
| Non-inhibitor | 0.9451 | |
| AMES Toxicity | Non AMES toxic | 0.9107 |
| Carcinogens | Carcinogens | 0.6984 |
| Fish Toxicity | Low FHMT | 0.6090 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8553 |
| Honey Bee Toxicity | High HBT | 0.7953 |
| Biodegradation | Ready biodegradable | 0.8688 |
| Acute Oral Toxicity | III | 0.8683 |
| Carcinogenicity (Three-class) | Non-required | 0.7078 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2735 | LogS |
| Caco-2 Permeability | 1.4570 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7105 | LD50, mol/kg |
| Fish Toxicity | 3.9588 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.3388 | 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 | Primary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). |
From ClassyFire