3-METHYL-2-BUTANOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ISOPROPYL METHYL CARBINOL |
| Chemical Names: | 3-METHYLBUTAN-2-OL |
| CAS number: | 598-75-4 |
| JECFA number: | 300 |
| FEMA number: | 3703 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1998 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 891-JECFA 51/59 |
| Tox Monograph: | FAS 42-JECFA 51/235 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/140 (2000) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11732 |
| IUPAC Name | 3-methylbutan-2-ol |
| InChI | InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3 |
| InChI Key | MXLMTQWGSQIYOW-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(C)O |
| Molecular Formula | C5H12O |
| Wikipedia | 3-methyl-2-butanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 88.15 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 32.9 |
| 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 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 A A A A A A Q A A A A A A A A A A A A A A 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 = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 88.089 |
| Exact Mass | 88.089 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9674 |
| Human Intestinal Absorption | HIA+ | 0.9897 |
| Caco-2 Permeability | Caco2+ | 0.7123 |
| P-glycoprotein Substrate | Non-substrate | 0.8181 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9479 |
| Non-inhibitor | 0.9645 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9391 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5388 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7960 |
| CYP450 2D6 Substrate | Non-substrate | 0.8421 |
| CYP450 3A4 Substrate | Non-substrate | 0.6697 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8836 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9503 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9569 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9394 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9674 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9394 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9549 |
| Non-inhibitor | 0.9395 | |
| AMES Toxicity | Non AMES toxic | 0.9078 |
| Carcinogens | Carcinogens | 0.7682 |
| Fish Toxicity | Low FHMT | 0.7179 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9357 |
| Honey Bee Toxicity | High HBT | 0.8610 |
| Biodegradation | Ready biodegradable | 0.5796 |
| Acute Oral Toxicity | IV | 0.4710 |
| Carcinogenicity (Three-class) | Non-required | 0.6586 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2614 | LogS |
| Caco-2 Permeability | 1.3704 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3337 | LD50, mol/kg |
| Fish Toxicity | 3.2343 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1123 | 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