Record Information
Version1.0
Creation date2010-04-08 22:04:42 UTC
Update date2020-09-17 15:35:17 UTC
Primary IDFDB000755
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylpropane
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.
CAS Number114438-33-4
Structure
Thumb
Synonyms
SynonymSource
(CH3)2ch-CH3ChEBI
e943bChEBI
R-600aChEBI
(CH3)2CH-CH3biospider
1,1-Dimethylethanebiospider
2-Hydroxy-2-methylpropanenitrilebiospider
2-Hydroxyisobutyronitrilebiospider
2-Methyllactonitrilebiospider
4-(Hydroxyamino)-N-(5-methyl-3-isoxazolyl)benzenesulfonamideChEBI
4-(Hydroxyamino)-N-(5-methyl-3-isoxazolyl)benzenesulphonamideGenerator
A 31 (hydrocarbon)biospider
Acetone cyanhydrinbiospider
Acetone cyanohydrinbiospider
Alkanes, C4-5biospider
Alpha-hydroxyisobutyronitrilebiospider
Butane, branched and linearbiospider
E943bdb_source
I-butanebiospider
iso-C4H10biospider
Isobutanedb_source
Isobutane (NF)biospider
Isobutane mixturesbiospider
Methylpropanebiospider
Propane, 2-methyl-biospider
Propane, 2-methyl-isobutanebiospider
Smx-haChEBI
SMX-NHOHChEBI
Sulfamethoxazole hydroxylamineChEBI
Sulphamethoxazole hydroxylamineGenerator
Tert-butanebiospider
Trimethylmethanebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.05 g/LALOGPS
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
Chemical FormulaC4H10
IUPAC name2-methylpropane
InChI IdentifierInChI=1S/C4H10/c1-4(2)3/h4H,1-3H3
InChI KeyNNPPMTNAJDCUHE-UHFFFAOYSA-N
Isomeric SMILESCC(C)C
Average Molecular Weight58.1222
Monoisotopic Molecular Weight58.07825032
Classification
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
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 82.66%; H 17.34%DFC
Melting PointFp -145°DFC
Boiling PointBp -10.2°DFC
Experimental Water Solubility0.0488 mg/mL at 25 oCMCAULIFFE,C (1966)
Experimental logP2.76HANSCH,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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-ac6c25bdfcc90fb4d9dbSpectrum
GC-MS2-Methylpropane, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-17d6216bbb70ae5eb57dSpectrum
Predicted GC-MS2-Methylpropane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-9000000000-d99bc40cc494986579fcSpectrum
Predicted GC-MS2-Methylpropane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-6e1768199b3d6e9b72acSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-ef71f0c8aa6b20fab760Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-597dbd5fde81ed2bec9cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-8b7b8c58531bd94e09a8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-8b7b8c58531bd94e09a8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-59b73545acb6e9ca78ceSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-97b9908eb91207de7a01Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-dc4c479d0ba8c3daff8bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-15ac2874de3530326e98Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-6b7c8802c673025d2f27Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-6b7c8802c673025d2f27Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-6b7c8802c673025d2f27Spectrum
NMR
TypeDescriptionView
ChemSpider ID102783
ChEMBL IDCHEMBL1972802
KEGG Compound IDC02659
Pubchem Compound ID114821
Pubchem Substance IDNot Available
ChEBI ID30363
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB60985
CRC / DFC (Dictionary of Food Compounds) IDBGV13-F:BGV13-F
EAFUS ID1853
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia ID2-Methylpropane
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