Showing Compound Card for Isobutane (CDB000618)

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Record Information
Version1.0
Created at2020-03-19 00:46:56 UTC
Updated at2020-11-18 16:35:21 UTC
CannabisDB IDCDB000618
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameIsobutane
DescriptionIsobutane or 2-Methylpropane, also known as (CH3)2ch-CH3, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. It is a chemical compound with molecular formula HC(CH3)3. It is an isomer of butane. It is the simplest alkane with a tertiary carbon. Propellant/aerating agent used in foods. Recent concerns with depletion of the ozone layer by freon gases have led to increased use of isobutane as a gas for refrigeration systems, especially in domestic refrigerators and freezers, and as a propellant in aerosol sprays. When used as a refrigerant or a propellant, isobutane is also known as R-600a. Some portable camp stoves use a mixture of isobutane with propane, usually 80:20. Isobutane is used as a feedstock in the petrochemical industry, for example in the synthesis of isooctane. Its UN number (for hazardous substances see shipping) is UN 1969. Isobutane is the R group for the amino acid leucine. Isobutane is obtained by isomerization of butane.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(CH3)2ch-CH3ChEBI
e943bChEBI
R-600aChEBI
Chemical FormulaC4H10
Average Molecular Weight58.12
Monoisotopic Molecular Weight58.0783
IUPAC Name2-methylpropane
Traditional Nameisobutane
CAS Registry Number75-28-5
SMILES
CC(C)C
InChI Identifier
InChI=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 branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point−159.42 °CWikipedia
Boiling Point−11.7 °CWikipedia
Water Solubility48.9 at 25 °CWikipedia
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.16ALOGPS
logP2.08ChemAxon
logS-1.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity20.15 m³·mol⁻¹ChemAxon
Polarizability8.18 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)splash10-0006-9000000000-ac6c25bdfcc90fb4d9db2014-09-20View Spectrum
GC-MSIsobutane, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-17d6216bbb70ae5eb57dSpectrum
Predicted GC-MSIsobutane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-9000000000-d99bc40cc494986579fcSpectrum
Predicted GC-MSIsobutane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-6e1768199b3d6e9b72ac2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-ef71f0c8aa6b20fab7602016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-597dbd5fde81ed2bec9c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-8b7b8c58531bd94e09a82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-8b7b8c58531bd94e09a82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-59b73545acb6e9ca78ce2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-97b9908eb91207de7a012021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-dc4c479d0ba8c3daff8b2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-15ac2874de3530326e982021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-6b7c8802c673025d2f272021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-6b7c8802c673025d2f272021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-6b7c8802c673025d2f272021-10-12View 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 IDDBMET01512
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000755
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIsobutane
METLIN IDNot Available
PubChem Compound6360
PDB IDNot Available
ChEBI ID30363
References
General ReferencesNot Available