(+/-)-2-METHYL-1-BUTANOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ACTIVE AMYL ALCOHOL, ACTIVE PRIMARY AMYL ALCOHOL, sec-BUTYLCARBINOL |
| Chemical Names: | 2-METHYLBUTANOL |
| CAS number: | 137-32-6 |
| JECFA number: | 1199 |
| FEMA number: | 3998 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | RS 952-JECFA 69/149 |
| Tox Monograph: | FAS 60-JECFA 69/628 |
| Specification: | FAO JECFA Monographs 5/135 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8723 |
| IUPAC Name | 2-methylbutan-1-ol |
| InChI | InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 |
| InChI Key | QPRQEDXDYOZYLA-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)CO |
| Molecular Formula | C5H12O |
| Wikipedia | 2-methyl-1-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 | 2 |
| Complexity | 27.1 |
| 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 A A A A A A Q A A E 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 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9751 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7587 |
| P-glycoprotein Substrate | Non-substrate | 0.7510 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9637 |
| Non-inhibitor | 0.9571 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9181 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6816 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8256 |
| CYP450 2D6 Substrate | Non-substrate | 0.8680 |
| CYP450 3A4 Substrate | Non-substrate | 0.7691 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7168 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9094 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9201 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9111 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9584 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9377 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9676 |
| Non-inhibitor | 0.9332 | |
| AMES Toxicity | Non AMES toxic | 0.9123 |
| Carcinogens | Carcinogens | 0.7024 |
| Fish Toxicity | High FHMT | 0.5535 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8514 |
| Honey Bee Toxicity | High HBT | 0.7791 |
| Biodegradation | Ready biodegradable | 0.9127 |
| Acute Oral Toxicity | III | 0.8568 |
| Carcinogenicity (Three-class) | Non-required | 0.6895 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4072 | LogS |
| Caco-2 Permeability | 1.5096 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5732 | LD50, mol/kg |
| Fish Toxicity | 3.5412 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0752 | 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