isopentane (CHEBI:30362)

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CHEBI:30362 - isopentane

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ChEBI Name	isopentane

ChEBI ID	CHEBI:30362

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

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

Supplier Information	ChemicalBook:CB5854378, eMolecules:483579, ZINC000001709041

Download	Molfile XML SDF

more structures >>

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17 16 0 0 0 0 999 V2000

-0.2101 1.5504 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0

0.2383 0.1237 -0.4944 C 0 0 2 0 0 0 0 0 0 0 0 0

-0.8672 -0.6096 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.5682 -2.0802 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0

1.6070 0.1827 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.1350 1.5235 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0

0.5455 2.0339 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.3761 2.1794 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0

0.3865 -0.4385 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.7977 -0.6096 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.0662 -0.0568 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.4155 -2.5190 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.3770 -2.6705 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0

0.2968 -2.1533 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0

2.3542 0.7013 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0

2.0030 -0.8156 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0

1.5133 0.7018 1.1918 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

5 2 1 0 0 0 0

4 3 1 0 0 0 0

1 6 1 0 0 0 0

1 7 1 0 0 0 0

1 8 1 0 0 0 0

2 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

5 15 1 0 0 0 0

5 16 1 0 0 0 0

5 17 1 0 0 0 0

M END): 23 ms

reading 17 atoms

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17 atoms created

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Wikipedia	License
Isopentane, also called methylbutane or 2-methylbutane, is a branched-chain saturated hydrocarbon (an alkane) with five carbon atoms, with formula C5H12 or CH(CH3)2(C2H5). Isopentane is a volatile and flammable liquid. It is one of three structural isomers with the molecular formula C5H12, the others being pentane (n-pentane) and neopentane (2,2-dimethylpropane). Isopentane is commonly used in conjunction with liquid nitrogen to achieve a liquid bath temperature of −160 °C. Natural gas typically contains 1% or less isopentane, but it is a significant component of natural gasoline.
Read full article at Wikipedia

Formula

C5H12

Net Charge

Average Mass

72.14878

Monoisotopic Mass

72.09390

InChI

InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3

InChIKey

QWTDNUCVQCZILF-UHFFFAOYSA-N

SMILES

CCC(C)C

Roles Classification
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.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	isopentane (CHEBI:30362) has role refrigerant (CHEBI:78433) isopentane (CHEBI:30362) is a alkane (CHEBI:18310)

Incoming	2-methyl-1,2-butanediol (CHEBI:131357) has parent hydride isopentane (CHEBI:30362) 2-methylbutan-1-ol (CHEBI:48945) has parent hydride isopentane (CHEBI:30362) 3-methyl-2-butanol (CHEBI:77517) has parent hydride isopentane (CHEBI:30362) 3-methylbutane-1,2-diol (CHEBI:65058) has parent hydride isopentane (CHEBI:30362) isoamylol (CHEBI:15837) has parent hydride isopentane (CHEBI:30362) isopentenol (CHEBI:77922) has parent hydride isopentane (CHEBI:30362) 3-methylbutan-2-yl group (CHEBI:32882) is substituent group from isopentane (CHEBI:30362) tert-pentyl group (CHEBI:30360) is substituent group from isopentane (CHEBI:30362) isopentyl group (CHEBI:30359) is substituent group from isopentane (CHEBI:30362)

IUPAC Names

2-methylbutane

isopentane

Synonyms	Sources
(CH₃)₂CH‒CH₂‒CH₃	IUPAC
1,1,2-trimethylethane	NIST Chemistry WebBook
1,1-dimethylpropane	NIST Chemistry WebBook
dimethylethylmethane	ChemIDplus
iso-C₅H₁₂	NIST Chemistry WebBook
iso-pentane	NIST Chemistry WebBook
isoamylhydride	ChemIDplus
R-601a	ChEBI

Manual Xref	Database
Isopentane	Wikipedia
View more database links

Registry Numbers	Types	Sources
1730723	Reaxys Registry Number	Reaxys
49318	Gmelin Registry Number	Gmelin
78-78-4	CAS Registry Number	NIST Chemistry WebBook
78-78-4	CAS Registry Number	ChemIDplus

Citations

Salameh T, Afif C, Sauvage S, Borbon A, Locoge N (2014)
Speciation of non-methane hydrocarbons (NMHCs) from anthropogenic sources in Beirut, Lebanon.
Environmental science and pollution research international 21, 10867-10877 [PubMed:24833189]
[show Abstract]

Danielsen KA, Eskeland O, Fridrich-Aas K, Orszagh VC, Bachmann-Harildstad G, Burum-Auensen E (2014)
Bacterial biofilms in patients with chronic rhinosinusitis: a confocal scanning laser microscopy study.
Rhinology 52, 150-155 [PubMed:24932627]
[show Abstract]

Redwood CE, Kanvah S, Samudrala R, Saltiel J (2013)
Bicycle pedal photoisomerization of 1-phenyl-4-(4-pyridyl)-1,3-butadienes in glassy isopentane at 77 K.
Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 12, 1754-1760 [PubMed:23904008]
[show Abstract]

Erickson QL, Clark T, Larson K, Minsue Chen T (2011)
Flash freezing of Mohs micrographic surgery tissue can minimize freeze artifact and speed slide preparation.
Dermatologic surgery : official publication for American Society for Dermatologic Surgery [et al.] 37, 503-509 [PubMed:21481069]
[show Abstract]

Last Modified

28 July 2016

ChEBI

CHEBI:30362 - isopentane

Background

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Background

Design

Results

Conclusion

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