Record Information
Version1.0
Creation date2010-04-08 22:04:42 UTC
Update date2020-09-17 15:34:54 UTC
Primary IDFDB000759
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number106-97-8
Structure
Thumb
Synonyms
SynonymSource
e 943aChEBI
e-943aChEBI
e943aChEBI
N-ButanChEBI
N-ButaneChEBI
N-C4H10ChEBI
R-600ChEBI
E943adb_source
Predicted Properties
PropertyValueSource
Water Solubility0.71 g/LALOGPS
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H10
IUPAC namebutane
InChI IdentifierInChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
InChI KeyIJDNQMDRQITEOD-UHFFFAOYSA-N
Isomeric SMILESCCCC
Average Molecular Weight58.1222
Monoisotopic Molecular Weight58.07825032
Classification
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
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stategas
Physical DescriptionNot Available
Mass CompositionC 82.66%; H 17.34%DFC
Melting PointFp -135°DFC
Boiling PointBp -0.5°DFC
Experimental Water Solubility0.0612 mg/mL at 25 oCMCAULIFFE,C (1966)
Experimental logP2.89HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002f-9000000000-06fa1f552554eb929a54JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-8ea252b3301613570d5cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4328d076a4cc5022d4a7JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-9000000000-7f105779e8c3a49c8430JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-5d0a15a022bf60e47d87JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-5d0a15a022bf60e47d87JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-c53118ac093be355768cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-d431e923e728d9836ccdJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-73b2be810a8ebc21d07cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-9000000000-0fa72f2b44366c03bdf8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-f70b81b983b6811b8ac1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-0bffef46a68a911044edJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-3004fef156371b647b3dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-699279e06ad387033e68JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-699279e06ad387033e68JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-12ce594408ae3b477217JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-002f-9000000000-c08de900a2a539c54e9dJSpectraViewer | MoNA
ChemSpider ID7555
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7843
Pubchem Substance IDNot Available
ChEBI ID37808
Phenol-Explorer IDNot Available
DrugBank IDDB03689
HMDB IDHMDB13865
CRC / DFC (Dictionary of Food Compounds) IDBGV93-D:BGV93-D
EAFUS ID376
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNBU
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDButane
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference