BUTAN-2-OL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-HYDROXYBUTANE, SECONDARY BUTYL ALCOHOL |
| Chemical Names: | 2-BUTANOL; BUTAN-2-OL |
| CAS number: | 78-92-2 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT Food Additives EXTRACTION_SOLVENT |
From apps.who.int
Evaluations
| Evaluation year: | 1979 |
| ADI: | NO ADI ALLOCATED |
| Meeting: | 23 |
| Specs Code: | R (1981) |
| Report: | TRS 648-JECFA 23/19 |
| Tox Monograph: | NOT PREPARED |
| Specification: | COMPENDIUM ADDENDUM 12/FNP 52 Add. 12/67 (METALS LIMITS) (2004); FAO JECFA Monographs 1 vol.1/183 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6568 |
| IUPAC Name | butan-2-ol |
| InChI | InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3 |
| InChI Key | BTANRVKWQNVYAZ-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)O |
| Molecular Formula | C4H10O |
| Wikipedia | 2-butanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 74.123 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 19.6 |
| 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 C B 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 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 | 74.073 |
| Exact Mass | 74.073 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9709 |
| Human Intestinal Absorption | HIA+ | 0.9948 |
| Caco-2 Permeability | Caco2+ | 0.7523 |
| P-glycoprotein Substrate | Non-substrate | 0.7566 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9019 |
| Non-inhibitor | 0.9597 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9548 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4307 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8359 |
| CYP450 2D6 Substrate | Non-substrate | 0.8827 |
| CYP450 3A4 Substrate | Non-substrate | 0.7318 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6803 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9332 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9320 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8283 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9670 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9343 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9301 |
| Non-inhibitor | 0.9077 | |
| AMES Toxicity | Non AMES toxic | 0.8411 |
| Carcinogens | Carcinogens | 0.7781 |
| Fish Toxicity | Low FHMT | 0.7197 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9689 |
| Honey Bee Toxicity | High HBT | 0.7920 |
| Biodegradation | Ready biodegradable | 0.8176 |
| Acute Oral Toxicity | III | 0.8286 |
| Carcinogenicity (Three-class) | Non-required | 0.6889 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.4925 | LogS |
| Caco-2 Permeability | 1.2397 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5604 | LD50, mol/kg |
| Fish Toxicity | 3.6899 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.5610 | 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
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Alcohol dehydrogenase with a preference for medium chain secondary alcohols, such as 2-butanol and isopropanol. Has very low activity with primary alcohols, such as ethanol. Under physiological conditions, the enzyme reduces aldehydes and 2-ketones to produce secondary alcohols. Is also active with acetaldehyde and propionaldehyde.
- Gene Name:
- adh
- Uniprot ID:
- P14941
- Molecular Weight:
- 37646.685 Da
From T3DB