Showing Compound Pentane (FDB000768)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:42 UTC

Update date

2020-02-24 19:10:14 UTC

Primary ID

FDB000768

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Pentane

Description

Present in hop oil Pentane is any or one of the organic compounds with the formula C5H12. This alkane is a component of some fuels and is employed as a specialty solvent in the laboratory. Its properties are very similar to those of butane and hexane. It exists in three structural isomers, the branched isomers are called isopentane and neopentane.; Pentane is one of the primary blowing agents used in the production of polystyrene foam. Pentane is found in kohlrabi, soy bean, and alcoholic beverages.

CAS Number

109-66-0

Structure

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

Synonyms

Synonym	Source
CH3-[CH2]3-CH3	ChEBI
N-Pentane	ChEBI
Pentan	ChEBI
R-601	ChEBI
Pentane	MeSH

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	3.41	ALOGPS
logP	2.69	ChemAxon
logS	-2.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	24.81 m³·mol⁻¹	ChemAxon
Polarizability	10.27 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

C5H12

IUPAC name

pentane

InChI Identifier

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

InChI Key

OFBQJSOFQDEBGM-UHFFFAOYSA-N

Isomeric SMILES

CCCCC

Average Molecular Weight

72.1488

Monoisotopic Molecular Weight

72.093900384

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:37830 )
Hydrocarbons (LMFA11000583 )
a small molecule (CPD-9285 )

Ontology

Physiological effect

Health effect:

Health condition:

Skin and subcutaneous tissue disorders:

Erythema

General disorders and administration site conditions:

Pain

Nervous system disorders:

Headache

Psychiatric disorders:

Observation:

Euphoria

Ingestion

Source:

Environmental:

Sludge

Biological:

Plant:

Glycine max

Biological location:

Subcellular:

Biofluid and excreta:

Feces

Process

Naturally occurring process:

Biological process:

Biochemical pathway:

Asthma

Role

Industrial application:

Refrigerant

Environmental role:

Biological role:

Free radical scavenger

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 83.24%; H 16.76%	DFC
Melting Point	Fp -129°	DFC
Boiling Point	Bp 36°	DFC
Experimental Water Solubility	0.038 mg/mL at 25 oC	RIDDICK,JA et al. (1986)
Experimental logP	3.39	HANSCH,C ET AL. (1995)
Experimental pKa	~45
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d204 0.63	DFC
Refractive Index	n20D 1.3577	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-3d049919e62aaa7d7da8	2014-09-20	View Spectrum
GC-MS	Pentane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-0165dd3056ca8d4d0cb5	Spectrum
GC-MS	Pentane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-9f4d0bc46cbebba40720	Spectrum
GC-MS	Pentane, non-derivatized, GC-MS Spectrum	splash10-05fr-9000000000-cb388ccd32b4dda52ab6	Spectrum
GC-MS	Pentane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-0165dd3056ca8d4d0cb5	Spectrum
GC-MS	Pentane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-9f4d0bc46cbebba40720	Spectrum
GC-MS	Pentane, non-derivatized, GC-MS Spectrum	splash10-05fr-9000000000-cb388ccd32b4dda52ab6	Spectrum
Predicted GC-MS	Pentane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0096-9000000000-6e6ed27bdbe4c5c6a23d	Spectrum
Predicted GC-MS	Pentane, 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	splash10-00di-9000000000-b501e0856cab89e4e3ab	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-d9b92b37a042ac5c5479	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9000000000-ce740c984d3d4904ba6d	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-b2b45009e87bcf6fc9b0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-3029bc7f4a7e9ac563e0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-dad710f25814b449a52c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-6e73363b636fec5933cb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01b9-9000000000-88ae36fb47fad76dda72	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-d35ade13f5e64e28a27e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-fbeae64eda05aa02d035	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-257ce7ee5d4d98efdb17	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-2488085872f716562747	2021-09-22	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

7712

ChEMBL ID

CHEMBL16102

KEGG Compound ID

Not Available

Pubchem Compound ID

8003

Pubchem Substance ID

Not Available

ChEBI ID

37830

Phenol-Explorer ID

Not Available

DrugBank ID

DB03119

HMDB ID

HMDB29603

CRC / DFC (Dictionary of Food Compounds) ID

BGX29-Y:BGX29-Y

EAFUS ID

Not Available

Dr. Duke ID

PENTANE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

LNK

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

109-66-0

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Pentane

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
alkane	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).