n-Butane (T3D3426)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesGene RegulationXML
Record Information
Version2.0
Creation Date2009-07-30 17:58:12 UTC
Update Date2014-12-24 20:26:01 UTC
Accession NumberT3D3426
Identification
Common Namen-Butane
ClassSmall Molecule
Descriptionn-Butane 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. (3, 4)
Compound Type
  • Food Toxin
  • Gasoline Additive/Component
  • Household Toxin
  • Industrial/Workplace Toxin
  • Organic Compound
  • Synthetic Compound
  • Vapour
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Synonym
A 21 (lowing agent)
BNG
Bu-gas
BUT
Butane
Butane (NF)
Butane pure
Butanen
Butanes fuel for micro torch
Butani
Butyl hydride
Diethyl
e 943a
e-943a
e943a
Freon 600
HC 600 (hydrocarbon)
Liquefied petroleum gas
LPG
Methylethylmethane
N-butan
N-Butane
N-butane
N-C4H10
NBU
R 600 (alkane)
R-600
SBU
Sec-butyl group
UNK
Chemical FormulaC4H10
Average Molecular Mass58.122 g/mol
Monoisotopic Mass58.078 g/mol
CAS Registry Number106-97-8
IUPAC NameN-(3-{[4-(2,7-dihydro-1,2-oxazepin-4-yl)pyrimidin-2-yl]amino}-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Traditional NameN-(3-{[4-(2,7-dihydro-1,2-oxazepin-4-yl)pyrimidin-2-yl]amino}-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCCCC
InChI IdentifierInChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
InChI KeyInChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentBenzanilides
Alternative Parents
Substituents
  • Benzanilide
  • Diaminotoluene
  • Benzoic acid or derivatives
  • Benzamide
  • Aniline or substituted anilines
  • Phenylmethylamine
  • Benzylamine
  • Benzoyl
  • Aralkylamine
  • N-alkylpiperazine
  • N-methylpiperazine
  • Toluene
  • Aminopyrimidine
  • Ortho-oxazepine
  • Pyrimidine
  • Piperazine
  • 1,4-diazinane
  • Heteroaromatic compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Oxacycle
  • Azacycle
  • N-organohydroxylamine
  • Organoheterocyclic compound
  • Secondary amine
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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-138.2°C
Boiling PointNot Available
Solubility0.0612 mg/mL at 25°C [MCAULIFFE,C (1966)]
LogPNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.018 g/LALOGPS
logP3.48ALOGPS
logP4.01ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.69ChemAxon
pKa (Strongest Basic)7.84ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.65 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity164.13 m³·mol⁻¹ChemAxon
Polarizability57.37 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002f-9000000000-06fa1f552554eb929a542018-05-25View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-8ea252b3301613570d5c2018-05-25View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4328d076a4cc5022d4a72018-05-25View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-9000000000-7f105779e8c3a49c84302018-05-25View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-5d0a15a022bf60e47d872018-05-25View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-5d0a15a022bf60e47d872018-05-25View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-c53118ac093be355768c2018-05-25View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-d431e923e728d9836ccd2018-05-25View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-73b2be810a8ebc21d07c2018-05-25View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-9000000000-0fa72f2b44366c03bdf82018-05-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0350890000-0e896e3f4eadfcf40ecd2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02t9-9881610000-8b20324ee4b98620434d2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-2943100000-e31309c56e605aa3bb9b2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01q9-1100950000-80fc34b915ac32fdd8132019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gvk-4121910000-3490d57fde1d7437a67e2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9241200000-4c3be02b8a936cd6c30e2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000090000-1a792c22feca0bae191e2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0213970000-869d7326f0e28b13f0af2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kai-1310900000-bddb79a4a06770e367732021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000190000-8b6e2117d417642ef0662021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0101910000-d14292bcbc2218d909422021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03k9-4633910000-86c3de4c9af5454d4d1b2021-09-22View Spectrum
MSMass Spectrum (Electron Ionization)splash10-002f-9000000000-c08de900a2a539c54e9d2018-05-25View Spectrum
Toxicity Profile
Route of ExposureInhalation (3)
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 N-methyl-d-aspartate (NMDA) receptors. (4, 1)
MetabolismNot Available
Toxicity ValuesLC50: 658 g/m3 over 4 hours (Inhalation, Rat) (2)
Lethal DoseNot Available
Carcinogenicity (IARC Classification)n-Butane is found in gasoline, which is possibly carcinogenic to humans (Group 2B). (5)
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. (3, 4)
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. (3, 4)
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. (3, 4)
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. (4)
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
PubChem Compound ID7843
ChEMBL IDCHEMBL134702
ChemSpider ID7555
KEGG IDNot Available
UniProt IDNot Available
OMIM ID
ChEBI ID37808
BioCyc IDNot Available
CTD IDNot Available
Stitch IDn-Butane
PDB IDNot Available
ACToR ID3481
Wikipedia LinkButane
References
Synthesis ReferenceNot Available
MSDST3D3426.pdf
General References
  1. Hara K, Eger EI 2nd, Laster MJ, Harris RA: Nonhalogenated alkanes cyclopropane and butane affect neurotransmitter-gated ion channel and G-protein-coupled receptors: differential actions on GABAA and glycine receptors. Anesthesiology. 2002 Dec;97(6):1512-20. [12459679 ]
  2. Lewis RJ (1996). Sax's Dangerous Properties of Industrial Materials. 9th ed. Volumes 1-3. New York, NY: Van Nostrand Reinhold.
  3. Wikipedia. Butane. Last Updated 12 July 2009. [Link]
  4. International Programme on Chemical Safety (IPCS) INCHEM (1997). Poison Information Monograph for Butane. [Link]
  5. International Agency for Research on Cancer (2014). IARC Monographs on the Evaluation of Carcinogenic Risks to Humans. [Link]
Gene Regulation
Up-Regulated GenesNot Available
Down-Regulated GenesNot Available