isobutane (CHEBI:30363)

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CHEBI:30363 - isobutane

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ChEBI Name	isobutane

ChEBI ID	CHEBI:30363

Definition	An alkane that is propane substituted by a methyl group at position 2.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information	ChemicalBook:CB4310831, eMolecules:495579, ZINC000008214586

Download	Molfile XML SDF

more structures >>

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14 13 0 0 0 0 999 V2000

-1.3200 0.6547 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0

0.0528 0.1899 -0.3478 C 0 0 1 0 0 0 0 0 0 0 0 0

1.2041 0.5757 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0

0.0528 -1.3333 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.3305 1.7342 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.5382 0.1618 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.1237 0.4189 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0

0.2243 0.7106 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0

1.2274 1.6541 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0

2.1731 0.2844 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0

1.0783 0.0798 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.7326 -1.5957 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.1152 -1.8991 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0

1.0064 -1.6502 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0

2 1 1 0 0 0 0

3 2 1 0 0 0 0

4 2 1 0 0 0 0

1 5 1 0 0 0 0

1 6 1 0 0 0 0

1 7 1 0 0 0 0

2 8 1 0 0 0 0

3 9 1 0 0 0 0

3 10 1 0 0 0 0

3 11 1 0 0 0 0

4 12 1 0 0 0 0

4 13 1 0 0 0 0

4 14 1 0 0 0 0

M END): 22 ms

reading 14 atoms

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14 atoms created

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Wikipedia	License
Isobutane, also known as i-butane, 2-methylpropane or methylpropane, is a chemical compound with molecular formula HC(CH3)3. It is an isomer of butane. Isobutane is a colorless, odorless gas. It is the simplest alkane with a tertiary carbon atom. Isobutane is used as a precursor molecule in the petrochemical industry, for example in the synthesis of isooctane.
Read full article at Wikipedia

Formula

C4H10

Net Charge

Average Mass

58.12220

Monoisotopic Mass

58.07825

InChI

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

InChIKey

NNPPMTNAJDCUHE-UHFFFAOYSA-N

SMILES

CC(C)C

Roles Classification
Biological Role(s):	food propellant A propellant that is used to expel foods from an aerosol container.

Application(s):	refrigerant A substance used in a thermodynamic heat pump cycle or refrigeration cycle that undergoes a phase change from a gas to a liquid and back. Refrigerants are used in air-conditioning systems and freezers or refrigerators and are assigned a "R" number (by ASHRAE - formerly the American Society of Heating, Refrigerating and Air Conditioning Engineers), which is determined systematically according to their molecular structure. food propellant A propellant that is used to expel foods from an aerosol container.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	isobutane (CHEBI:30363) has role food propellant (CHEBI:78017) isobutane (CHEBI:30363) has role refrigerant (CHEBI:78433) isobutane (CHEBI:30363) is a alkane (CHEBI:18310) isobutane (CHEBI:30363) is a gas molecular entity (CHEBI:138675)

Incoming	2-hydroxy-2-methylpropanal (CHEBI:131846) has parent hydride isobutane (CHEBI:30363) 2-methylpropane-1,2-diol (CHEBI:131845) has parent hydride isobutane (CHEBI:30363) tert-butanol (CHEBI:45895) has parent hydride isobutane (CHEBI:30363) isobutanol (CHEBI:46645) has parent hydride isobutane (CHEBI:30363) tert-butyl group (CHEBI:30355) is substituent group from isobutane (CHEBI:30363) isobutyl group (CHEBI:30356) is substituent group from isobutane (CHEBI:30363)

IUPAC Names

2-methylpropane

isobutane

Synonyms	Sources
(CH₃)₂CH‒CH₃	IUPAC
E943b	ChEBI
R-600a	ChEBI

Manual Xrefs	Databases
D04623	KEGG DRUG
Isobutane	Wikipedia
View more database links

Registry Numbers	Types	Sources
1301	Gmelin Registry Number	Gmelin
1730720	Reaxys Registry Number	Reaxys
75-28-5	CAS Registry Number	ChemIDplus
75-28-5	CAS Registry Number	NIST Chemistry WebBook

Citations

Dathar GK, Tsai YT, Gierszal K, Xu Y, Liang C, Rondinone AJ, Overbury SH, Schwartz V (2014)
Identifying active functionalities on few-layered graphene catalysts for oxidative dehydrogenation of isobutane.
ChemSusChem 7, 483-491 [PubMed:24464945]
[show Abstract]

McKee RH, Herron D, Saperstein M, Podhasky P, Hoffman GM, Roberts L (2014)
The toxicological properties of petroleum gases.
International journal of toxicology 33, 28S-51S [PubMed:24179026]
[show Abstract]

Last Modified

13 October 2017

CHEBI:30363 - isobutane

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