BUTANE
Relevant Data
Food Additives Approved in the United States
General Information
Evaluations
| Evaluation year: | 1979 |
| ADI: | NO ADI ALLOCATED |
| Meeting: | 23 |
| Specs Code: | O |
| Report: | TRS 648-JECFA 23/18 |
| Tox Monograph: | NOT PREPARED |
| Specification: | NOT PREPARED |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7843 |
| IUPAC Name | butane |
| InChI | InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 |
| InChI Key | IJDNQMDRQITEOD-UHFFFAOYSA-N |
| Canonical SMILES | CCCC |
| Molecular Formula | CH3CH2CH2CH3 |
| Wikipedia | butane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 58.124 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Complexity | 2.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 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 A A A A A A A A A A A A A A A A A A G A A A A A A A C A C A A A A C 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 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 | 0.0 |
| Monoisotopic Mass | 58.078 |
| Exact Mass | 58.078 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| 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+ | 0.9815 |
| Human Intestinal Absorption | HIA+ | 0.9919 |
| Caco-2 Permeability | Caco2+ | 0.8476 |
| P-glycoprotein Substrate | Non-substrate | 0.7834 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9309 |
| Non-inhibitor | 0.8689 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9110 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5183 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8372 |
| CYP450 2D6 Substrate | Non-substrate | 0.8007 |
| CYP450 3A4 Substrate | Non-substrate | 0.7419 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7918 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9521 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9446 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9469 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9867 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8347 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9046 |
| Non-inhibitor | 0.9379 | |
| AMES Toxicity | Non AMES toxic | 0.9598 |
| Carcinogens | Carcinogens | 0.7229 |
| Fish Toxicity | High FHMT | 0.5523 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7005 |
| Honey Bee Toxicity | High HBT | 0.7864 |
| Biodegradation | Ready biodegradable | 0.7931 |
| Acute Oral Toxicity | III | 0.4125 |
| Carcinogenicity (Three-class) | Non-required | 0.4966 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5073 | LogS |
| Caco-2 Permeability | 1.7373 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2156 | LD50, mol/kg |
| Fish Toxicity | 1.6558 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1885 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | Inhalation |
|---|---|
| Mechanism of Toxicity | Butane is a simple asphyxiant and causes toxicity by displacing oxygen. It also affects the central nervous system by enhancing glycine receptors and inhibiting N-methyl-d-aspartate (NMDA) receptors. |
| Metabolism | |
| Toxicity Values | LC50: 658 g/m3 over 4 hours (Inhalation, Rat) |
| Lethal Dose | |
| Carcinogenicity (IARC Classification) | n-Butane is found in gasoline, which is possibly carcinogenic to humans (Group 2B). |
| Minimum Risk Level | |
| Health Effects | Butane targets the central nervous system and cardiovascular system. Inhalation of butane can cause frostbite which can result in death from asphyxiation and ventricular fibrillation. (L1283, L1284) |
| Treatment | Treatment for butane poisoning is supportive and symptomatic. Stimulants should not be administered. Recovery normally occurs quickly once exposure has ceased but support of the cardiovascular and respiratory systems may be needed. |
| Reference |
|
From T3DB
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Hydrocarbons |
| Class | Saturated hydrocarbons |
| Subclass | Alkanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkanes |
| Alternative Parents |
|
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acyclic alkane - Alkane - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. |
From ClassyFire