Showing Compound Card for Butane (CDB000578)

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Record Information
Version1.0
Created at2020-03-19 00:44:41 UTC
Updated at2020-12-07 19:07:32 UTC
CannabisDB IDCDB000578
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameButane
DescriptionButane, also known as N-butane 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. Butane is possibly neutral. Butane is a gas at room temperature and atmospheric pressure. Butanes are highly flammable, colorless, easily liquefied gases that quickly vaporize at room temperature. It was discovered by the chemist Edward Frankland in 1849. It was found dissolved in crude petroleum in 1864 by Edmund Ronalds, who was the first to describe its properties. There are two known structural isomers of Butane including n-Butane and iso-Butane. Normal butane can be used for gasoline blending, as a fuel gas, fragrance extraction solvent, either alone or in a mixture with propane, and as a feedstock for the manufacture of ethylene and butadiene, a key ingredient of synthetic rubber. Inhalation of butane can cause euphoria, drowsiness, unconsciousness, asphyxia, cardiac arrhythmia, fluctuations in blood pressure and temporary memory loss, when abused directly from a highly pressurized container, and can result in death from asphyxiation and ventricular fibrillation.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
e 943aChEBI
e-943aChEBI
e943aChEBI
N-ButanChEBI
N-ButaneChEBI
N-C4H10ChEBI
R-600ChEBI
Chemical FormulaC4H10
Average Molecular Weight58.12
Monoisotopic Molecular Weight58.0783
IUPAC Namebutane
Traditional Namebutane
CAS Registry Number106-97-8
SMILES
CCCC
InChI Identifier
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
InChI KeyIJDNQMDRQITEOD-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Role

Industrial application:

Indirect biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point−140 to −134 °CWikipedia
Boiling Point−1 to 1 °CWikipedia
Water Solubility61 mg / L at 20 °CWikipedia
logP2.745Wikipedia
Predicted Properties
PropertyValueSource
logP2.81ALOGPS
logP2.24ChemAxon
logS-1.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.21 m³·mol⁻¹ChemAxon
Polarizability8.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-002f-9000000000-c08de900a2a539c54e9d2014-09-20View Spectrum
GC-MSButane, non-derivatized, GC-MS Spectrumsplash10-002f-9000000000-06fa1f552554eb929a54Spectrum
GC-MSButane, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-8ea252b3301613570d5cSpectrum
GC-MSButane, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-4328d076a4cc5022d4a7Spectrum
GC-MSButane, non-derivatized, GC-MS Spectrumsplash10-0udi-9000000000-7f105779e8c3a49c8430Spectrum
GC-MSButane, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-5d0a15a022bf60e47d87Spectrum
GC-MSButane, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-5d0a15a022bf60e47d87Spectrum
GC-MSButane, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-c53118ac093be355768cSpectrum
GC-MSButane, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-d431e923e728d9836ccdSpectrum
GC-MSButane, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-73b2be810a8ebc21d07cSpectrum
GC-MSButane, non-derivatized, GC-MS Spectrumsplash10-0udi-9000000000-0fa72f2b44366c03bdf8Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-f70b81b983b6811b8ac12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-0bffef46a68a911044ed2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-3004fef156371b647b3d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-699279e06ad387033e682016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-699279e06ad387033e682016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-12ce594408ae3b4772172016-08-03View Spectrum
NMR
TypeDescriptionView
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDDB03689
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000759
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkButane
METLIN IDNot Available
PubChem Compound7843
PDB IDNot Available
ChEBI ID37808
References
General ReferencesNot Available