Showing Compound 2-Methylpropane (FDB000755)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:42 UTC

Update date

2020-09-17 15:35:17 UTC

Primary ID

FDB000755

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methylpropane

Description

Isobutane 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 Number

114438-33-4

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Search:

Synonym	Source
(CH3)2ch-CH3	ChEBI
(CH3)2CH-CH3	biospider
1,1-Dimethylethane	biospider
2-Hydroxy-2-methylpropanenitrile	biospider
2-Hydroxyisobutyronitrile	biospider
2-Methyllactonitrile	biospider
4-(Hydroxyamino)-N-(5-methyl-3-isoxazolyl)benzenesulfonamide	ChEBI
4-(Hydroxyamino)-N-(5-methyl-3-isoxazolyl)benzenesulphonamide	Generator
A 31 (hydrocarbon)	biospider
Acetone cyanhydrin	biospider

Showing 1 to 10 of 31 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.05 g/L	ALOGPS
logP	2.16	ALOGPS
logP	2.08	ChemAxon
logS	-1.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	20.15 m³·mol⁻¹	ChemAxon
Polarizability	8.18 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C4H10

IUPAC name

2-methylpropane

InChI Identifier

InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3

InChI Key

NNPPMTNAJDCUHE-UHFFFAOYSA-N

Isomeric SMILES

CC(C)C

Average Molecular Weight

58.1222

Monoisotopic Molecular Weight

58.07825032

Classification

Description

Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkane (CHEBI:30363 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp -10.2°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	2.76	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	0.0488 mg/mL at 25 oC	MCAULIFFE,C (1966)
Isoelectric point	Not Available
Mass Composition	C 82.66%; H 17.34%	DFC
Melting Point	Fp -145°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-ac6c25bdfcc90fb4d9db	2014-09-20	View Spectrum
GC-MS	2-Methylpropane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-17d6216bbb70ae5eb57d	Spectrum
Predicted GC-MS	2-Methylpropane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4l-9000000000-d99bc40cc494986579fc	Spectrum
Predicted GC-MS	2-Methylpropane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-6e1768199b3d6e9b72ac	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-ef71f0c8aa6b20fab760	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-597dbd5fde81ed2bec9c	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-8b7b8c58531bd94e09a8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-8b7b8c58531bd94e09a8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-59b73545acb6e9ca78ce	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-97b9908eb91207de7a01	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-dc4c479d0ba8c3daff8b	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-15ac2874de3530326e98	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-6b7c8802c673025d2f27	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-6b7c8802c673025d2f27	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-6b7c8802c673025d2f27	2021-10-12	View Spectrum