Isobutane (CHEM002456)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (28)XML
Record Information
Version1.0
Creation Date2009-07-30 17:58:12 UTC
Update Date2026-03-27 01:28:08 UTC
Accession NumberCHEM002456
Identification
Common NameIsobutane
ClassSmall Molecule
DescriptionIsobutane is a hydrocarbon and one of two isomers of butane. Butanes are highly flammable, colorless, odorless, easily liquefied gases. They are components of gasoline and can also be used as refrigerants and propellants in aerosol sprays. Butane gas is sold bottled as a fuel for cooking and camping and is also found in cigarette lighters. Butane is a simple asphyxiant and commonly used substance of abuse that is responsible for a large number of "solvent related" deaths. (2, 3)
Contaminant Sources
  • Clean Air Act Chemicals
  • Cosmetic Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
Contaminant Type
  • Cosmetic Toxin
  • Food Toxin
  • Gasoline Additive/Component
  • Household Toxin
  • Industrial/Workplace Toxin
  • Organic Compound
  • Synthetic Compound
  • Vapour
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-(Hydroxyamino)-N-(5-methyl-3-isoxazolyl)benzenesulfonamideChEBI
SMX-HAChEBI
SMX-NHOHChEBI
4-(Hydroxyamino)-N-(5-methyl-3-isoxazolyl)benzenesulphonamideGenerator
Sulphamethoxazole N4-hydroxylamineGenerator
Sulphamethoxazole hydroxylamineHMDB
Chemical FormulaC4H10
Average Molecular Mass58.122 g/mol
Monoisotopic Mass58.078 g/mol
CAS Registry Number75-28-5
IUPAC Name4-(hydroxyamino)-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide
Traditional Namesulfamethoxazole hydroxylamine
SMILESCC(C)C
InChI IdentifierInChI=1S/C4H10/c1-4(2)3/h4H,1-3H3
InChI KeyNNPPMTNAJDCUHE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • N-phenylhydroxylamine
  • 1-hydroxylamino, 2-unsubstituted benzenoid
  • Arylhydroxamate
  • Organosulfonic acid amide
  • Imidolactam
  • Azole
  • Isoxazole
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Heteroaromatic compound
  • Sulfonyl
  • Aminosulfonyl compound
  • Oxacycle
  • Azacycle
  • N-organohydroxylamine
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
Applications
Biological Roles
Chemical RolesNot Available
Physical Properties
StateGas
AppearanceColorless gas.
Experimental Properties
PropertyValue
Melting Point-138.3°C
Boiling PointNot Available
Solubility0.0488 mg/mL at 25°C [MCAULIFFE,C (1966)]
Predicted Properties
PropertyValueSource
Water Solubility0.68 g/LALOGPS
logP0.99ALOGPS
logP1.13ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)6.07ChemAxon
pKa (Strongest Basic)3.41ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity66.78 m³·mol⁻¹ChemAxon
Polarizability25.26 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-17d6216bbb70ae5eb57dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9440000000-94f20d3af55fb47fdbe4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0690000000-7c41d3161282cca77b88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-4930000000-8a0ffd2a93ab4725171dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-7900000000-ea5f0596ab6b704c7df6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-3444522061f774adac8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-4390000000-df6cd36c078b59b3a66bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9840000000-d61e3d47f2b95e1a8a13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-669a7a7aa5a645bd1942Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2190000000-65ba072d60b700b82b35Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01c1-9530000000-9ae1b06b0de60bf2537dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0290000000-c2985b0b9b8ae7444196Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0930000000-14102d852f23a5b34e16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9500000000-d982a37e04f925c2906eSpectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-ac6c25bdfcc90fb4d9dbSpectrum
Toxicity Profile
Route of ExposureInhalation (2)
Mechanism of ToxicityButane is a simple asphyxiant and causes toxicity by displacing oxygen. It also affects the central nervous system by enhancing glycine receptors and inhibiting nicotinic acetylcholine and N-methyl-d-aspartate (NMDA) receptors, resulting in anesthetic effects. (3, 1)
MetabolismNot Available
Toxicity ValuesLC50: 52 mg/L over 1 hour (Inhalation, Mouse) (4)
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesButanes are components of gasoline and can also be used as refrigerants and propellants in aerosol sprays. Butane gas is sold bottled as a fuel for cooking and camping and is also found in cigarette lighters. Butane is a simple asphyxiant and commonly used substance of abuse that is responsible for a large number of "solvent related" deaths. (2, 3)
Minimum Risk LevelNot Available
Health EffectsButane targets the central nervous system and cardiovascular system. Inhalation of butane can cause frostbite which can result in death from asphyxiation and ventricular fibrillation. (2, 3)
SymptomsInhalation of butane can cause euphoria, hallucinations, confusion, blurred vision, slurred speech, nausea, vomiting, coughing, sneezing, increased salivation, drowsiness, narcosis, asphyxia, cardiac arrhythmia, and frostbite. (2, 3)
TreatmentTreatment 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. (3)
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0013852
FooDB IDFDB000755
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID102783
ChEBI ID53016
PubChem Compound ID114821
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10506572
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=10843725
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=11350866
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=11448455
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=15588915
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=16473451
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=1686233
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=1997005
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=1997006
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=19997042
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=20221587
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=7628308
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=8062495