Showing Compound Butane (FDB000759)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:42 UTC

Update date

2020-09-17 15:34:54 UTC

Primary ID

FDB000759

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Butane

Description

Butane, 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 Number

106-97-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.71 g/L	ALOGPS
logP	2.81	ALOGPS
logP	2.24	ChemAxon
logS	-1.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	20.21 m³·mol⁻¹	ChemAxon
Polarizability	8.28 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

butane

InChI Identifier

InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3

InChI Key

IJDNQMDRQITEOD-UHFFFAOYSA-N

Isomeric SMILES

CCCC

Average Molecular Weight

58.1222

Monoisotopic Molecular Weight

58.07825032

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.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkane (CHEBI:37808 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

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Property	Value	Reference
Boiling Point	Bp -0.5°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	2.89	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	0.0612 mg/mL at 25 oC	MCAULIFFE,C (1966)
Isoelectric point	Not Available
Mass Composition	C 82.66%; H 17.34%	DFC
Melting Point	Fp -135°	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)	splash10-002f-9000000000-c08de900a2a539c54e9d	2014-09-20	View Spectrum
GC-MS	Butane, non-derivatized, GC-MS Spectrum	splash10-002f-9000000000-06fa1f552554eb929a54	Spectrum
GC-MS	Butane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-8ea252b3301613570d5c	Spectrum
GC-MS	Butane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-4328d076a4cc5022d4a7	Spectrum
GC-MS	Butane, non-derivatized, GC-MS Spectrum	splash10-0udi-9000000000-7f105779e8c3a49c8430	Spectrum
GC-MS	Butane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-5d0a15a022bf60e47d87	Spectrum
GC-MS	Butane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-5d0a15a022bf60e47d87	Spectrum
GC-MS	Butane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-c53118ac093be355768c	Spectrum
GC-MS	Butane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-d431e923e728d9836ccd	Spectrum
GC-MS	Butane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-73b2be810a8ebc21d07c	Spectrum
GC-MS	Butane, non-derivatized, GC-MS Spectrum	splash10-0udi-9000000000-0fa72f2b44366c03bdf8	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-f70b81b983b6811b8ac1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-0bffef46a68a911044ed	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-3004fef156371b647b3d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-699279e06ad387033e68	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-699279e06ad387033e68	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-12ce594408ae3b477217	2016-08-03	View Spectrum