3-Methylbut-3-en-1-ol
General Information
| Chemical name | 3-Methylbut-3-en-1-ol |
| CAS number | 763-32-6 |
| COE number | 10260 |
| Flavouring type | substances |
| FL No. | 02.176 |
| 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 | 12988 |
| IUPAC Name | 3-methylbut-3-en-1-ol |
| InChI | InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3 |
| InChI Key | CPJRRXSHAYUTGL-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)CCO |
| Molecular Formula | C5H10O |
| Wikipedia | 3-methyl-3-buten-1-ol |
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 | 2 |
| Complexity | 47.9 |
| 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 A C g g A I C A A A A A g C A A g B C A A A A A A A g A A A A A A A A A A g A E A A A A Q A A Q A A E Q 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 = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 86.073 |
| Exact Mass | 86.073 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| 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+ | 0.9377 |
| Human Intestinal Absorption | HIA+ | 0.9834 |
| Caco-2 Permeability | Caco2+ | 0.7275 |
| P-glycoprotein Substrate | Non-substrate | 0.6368 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8023 |
| Non-inhibitor | 0.9643 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8497 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6935 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8110 |
| CYP450 2D6 Substrate | Non-substrate | 0.8666 |
| CYP450 3A4 Substrate | Non-substrate | 0.6646 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7401 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9408 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9338 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8850 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8986 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8897 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7811 |
| Non-inhibitor | 0.9276 | |
| AMES Toxicity | Non AMES toxic | 0.7893 |
| Carcinogens | Non-carcinogens | 0.5478 |
| Fish Toxicity | High FHMT | 0.7805 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9966 |
| Honey Bee Toxicity | High HBT | 0.7966 |
| Biodegradation | Ready biodegradable | 0.9647 |
| Acute Oral Toxicity | III | 0.7870 |
| Carcinogenicity (Three-class) | Non-required | 0.6952 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5887 | LogS |
| Caco-2 Permeability | 1.4940 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4036 | LD50, mol/kg |
| Fish Toxicity | 1.1214 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.3047 | 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