pentane (CHEBI:37830)

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CHEBI:37830 - pentane

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ChEBI Name	pentane

ChEBI ID	CHEBI:37830

Definition	A straight chain alkane consisting of 5 carbon atoms.

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

Secondary ChEBI IDs	CHEBI:43771, CHEBI:25888, CHEBI:25889

Supplier Information	No supplier information found for this compound.

Download	Molfile XML SDF

more structures >>

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Marvin 06150613063D

17 16 0 0 0 0 999 V2000

1.3969 1.9904 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0

0.0640 1.3012 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0

0.2531 -0.1161 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.0664 -0.8369 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.8425 -2.2449 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0

1.2106 2.9822 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0

2.0257 2.1036 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0

1.9444 1.4068 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.5498 1.2381 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.4691 1.9313 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0

0.8746 -0.0377 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0

0.7937 -0.7312 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.6963 -0.9299 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.6154 -0.2368 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.7989 -2.7091 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.3259 -2.8870 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.2447 -2.1901 1.9165 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 3 1 0 0 0 0

5 4 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

2 10 1 0 0 0 0

3 11 1 0 0 0 0

3 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): 22 ms

reading 17 atoms

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1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

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17 atoms created

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Molfile expand

Wikipedia	License
Pentane is an organic compound with the formula C5H12—that is, an alkane with five carbon atoms. The term may refer to any of three structural isomers, or to a mixture of them: in the IUPAC nomenclature, however, pentane means exclusively the n-pentane isomer, in which case pentanes refers to a mixture of them; the other two are called isopentane (methylbutane) and neopentane (dimethylpropane). Cyclopentane is not an isomer of pentane because it has only 10 hydrogen atoms where pentane has 12. Pentanes are components of some fuels and are employed as specialty solvents in the laboratory. Their properties are very similar to those of butanes and hexanes.
Read full article at Wikipedia

Formula

C5H12

Net Charge

Average Mass

72.14878

Monoisotopic Mass

72.09390

InChI

InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3

InChIKey

OFBQJSOFQDEBGM-UHFFFAOYSA-N

SMILES

CCCCC

Roles Classification
Chemical Role(s):	non-polar solvent

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. non-polar solvent

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	pentane (CHEBI:37830) has role non-polar solvent (CHEBI:48355) pentane (CHEBI:37830) has role refrigerant (CHEBI:78433) pentane (CHEBI:37830) is a alkane (CHEBI:18310) pentane (CHEBI:37830) is a volatile organic compound (CHEBI:134179)

Incoming	1,3,5-pentanetriol (CHEBI:131187) has parent hydride pentane (CHEBI:37830) 2-methyl-1-pentene (CHEBI:141562) has parent hydride pentane (CHEBI:37830) 3-deoxypentitol (CHEBI:111506) has parent hydride pentane (CHEBI:37830) 3-mercaptopentanol (CHEBI:156144) has parent hydride pentane (CHEBI:37830) 6-(methylthio)hexanonitrile oxide (CHEBI:136942) has parent hydride pentane (CHEBI:37830) pentan-3-amine (CHEBI:84248) has parent hydride pentane (CHEBI:37830) pentane-2,3-dione (CHEBI:52774) has parent hydride pentane (CHEBI:37830) pentanol (CHEBI:143597) has parent hydride pentane (CHEBI:37830) perfluoropentane (CHEBI:39428) has parent hydride pentane (CHEBI:37830) pentan-2-yl group (CHEBI:32880) is substituent group from pentane (CHEBI:37830) pentan-3-yl group (CHEBI:32881) is substituent group from pentane (CHEBI:37830) pentyl group (CHEBI:25902) is substituent group from pentane (CHEBI:37830)

IUPAC Name

pentane

Synonyms	Sources
CH₃‒[CH₂]₃‒CH₃	IUPAC
n-pentane	NIST Chemistry WebBook
Pentan	NIST Chemistry WebBook
PENTANE	PDBeChem
R-601	ChEBI

Manual Xrefs	Databases
HMDB0029603	HMDB
LNK	PDBeChem
Pentane	Wikipedia
View more database links

Registry Numbers	Types	Sources
109-66-0	CAS Registry Number	NIST Chemistry WebBook
109-66-0	CAS Registry Number	ChemIDplus
1766	Gmelin Registry Number	Gmelin
969132	Beilstein Registry Number	Beilstein

Citations	Types	Sources
14664856	PubMed citation	Europe PMC
24284369	PubMed citation	Europe PMC
24702114	PubMed citation	Europe PMC

Last Modified

17 July 2020

CHEBI:37830 - pentane

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