2-METHYL-3-BUTEN-2-OL
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-METHYL-3-BUTEN-2-OL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 115-18-4 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8257 |
| IUPAC Name | 2-methylbut-3-en-2-ol |
| InChI | InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3 |
| InChI Key | HNVRRHSXBLFLIG-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(C=C)O |
| Molecular Formula | C5H10O |
| Wikipedia | 3-hydroxy-3-methylbutene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 86.134 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 55.0 |
| 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 E S A g A A C A A A A A g C A A C B C A A A A A A A g A A A I A A A A A A g A B A A A A A A A A A A A A A A A E 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 = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 86.073 |
| Exact Mass | 86.073 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9772 |
| Human Intestinal Absorption | HIA+ | 0.9851 |
| Caco-2 Permeability | Caco2+ | 0.6985 |
| P-glycoprotein Substrate | Non-substrate | 0.7337 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8884 |
| Non-inhibitor | 0.9583 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9293 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4817 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8167 |
| CYP450 2D6 Substrate | Non-substrate | 0.9066 |
| CYP450 3A4 Substrate | Non-substrate | 0.6088 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8361 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8528 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9539 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7677 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8614 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8922 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9744 |
| Non-inhibitor | 0.9495 | |
| AMES Toxicity | Non AMES toxic | 0.9318 |
| Carcinogens | Carcinogens | 0.7170 |
| Fish Toxicity | High FHMT | 0.7582 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9912 |
| Honey Bee Toxicity | High HBT | 0.8578 |
| Biodegradation | Not ready biodegradable | 0.8864 |
| Acute Oral Toxicity | III | 0.8769 |
| Carcinogenicity (Three-class) | Non-required | 0.6601 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9349 | LogS |
| Caco-2 Permeability | 1.4177 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9355 | LD50, mol/kg |
| Fish Toxicity | 2.6485 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.5153 | 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 | Tertiary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Tertiary alcohol - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
From ClassyFire