Bovine Metabolome Database: Showing metabocard for Pentane (BMDB0109654)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-05-05 15:49:14 UTC

Update Date

2020-05-05 17:22:07 UTC

BMDB ID

BMDB0109654

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pentane

Description

Pentane, also known as CH3-[CH2]3-CH3 or R-601, 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. Thus, pentane is considered to be a hydrocarbon. Pentane exists in all living species, ranging from bacteria to plants to humans. Based on a literature review a significant number of articles have been published on Pentane.

Structure

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

Synonyms

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

Chemical Formula

C₅H₁₂

Average Molecular Weight

72.1488

Monoisotopic Molecular Weight

72.093900384

IUPAC Name

pentane

Traditional Name

pentane

CAS Registry Number

Not Available

SMILES

CCCCC

InChI Identifier

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

InChI Key

OFBQJSOFQDEBGM-UHFFFAOYSA-N

Chemical Taxonomy

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

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
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	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-0165dd3056ca8d4d0cb5	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-9f4d0bc46cbebba40720	View in MoNA
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-05fr-9000000000-cb388ccd32b4dda52ab6	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-0165dd3056ca8d4d0cb5	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-9f4d0bc46cbebba40720	View in MoNA
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-05fr-9000000000-cb388ccd32b4dda52ab6	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0096-9000000000-6e6ed27bdbe4c5c6a23d	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-b501e0856cab89e4e3ab	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-d9b92b37a042ac5c5479	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9000000000-ce740c984d3d4904ba6d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-b2b45009e87bcf6fc9b0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-3029bc7f4a7e9ac563e0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-dad710f25814b449a52c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-6e73363b636fec5933cb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01b9-9000000000-88ae36fb47fad76dda72	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-d35ade13f5e64e28a27e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-fbeae64eda05aa02d035	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-257ce7ee5d4d98efdb17	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-2488085872f716562747	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-3d049919e62aaa7d7da8	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer