| Common Name |
Pentane
| Description |
Pentane is found in alcoholic beverages. Pentane is present in hop oil.Pentane is any or one of the organic compounds with the formlia 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 has been shown to exhibit radical scavenger function (PMID 8325536 ).Pentane belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29603 (Pentane)
| Synonyms |
| Value |
Source |
CH3-[CH2]3-CH3ChEBI
N-PentaneChEBI
PentanChEBI
R-601ChEBI
| Chemical Formlia |
C5H12
| Average Molecliar Weight |
72.1488
| Monoisotopic Molecliar Weight |
72.093900384
| IUPAC Name |
pentane
| Traditional Name |
pentane
| CAS Registry Number |
109-66-0
| SMILES |
CCCCC
| InChI Identifier |
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
| InChI Key |
OFBQJSOFQDEBGM-UHFFFAOYSA-N
| Chemical Taxonomy |
| Classification |
Not classified
| Ontology |
| Status |
Detected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
radical scavenger
| Application |
Drug
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point-129 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.038 mg/mL at 25 °CNot Available
LogP3.39Not Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.21 mg/mLALOGPS
logP3.41ALOGPS
logP2.69ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity24.81 m3·mol-1ChemAxon
Polarizability10.27 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted GC-MS |
Predicted GC-MS Spectrum – GC-MSNot Available
| GC-MS |
GC-MS Spectrum – EI-Bsplash10-0006-9000000000-0165dd3056ca8d4d0cb5View in MoNA
| GC-MS |
GC-MS Spectrum – EI-Bsplash10-0006-9000000000-9f4d0bc46cbebba40720View in MoNA
| GC-MS |
GC-MS Spectrum – CI-Bsplash10-05fr-9000000000-cb388ccd32b4dda52ab6View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| MS |
Mass Spectrum (Electron Ionization)splash10-0006-9000000000-3d049919e62aaa7d7da8View in MoNA
| 1D NMR |
1H NMR SpectrumNot Available
| 1D NMR |
13C NMR SpectrumNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Feces
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
FecesDetected but not Quantified Adlit (>18 years old)Both
Normal
17314143
details
FecesDetected but not Quantified Adlit (>18 years old)Both
Normal
23454028
details
|
| Abnormal Concentrations |
|
FecesDetected but not Quantified Adlit (>18 years old)Both
Campylobacter jejuni infection
17314143
details
FecesDetected but not Quantified Adlit (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
23454028
details
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
DB03119
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000768
| KNApSAcK ID |
Not Available
| Chemspider ID |
7712
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Pentane
| NuGOwiki Link |
HMDB29603
| Metagene Link |
HMDB29603
| METLIN ID |
Not Available
| PubChem Compound |
8003
| PDB ID |
LNK
| ChEBI ID |
37830
Product: SGI-7079
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Download (PDF) |
| General References |
- Sobotka PA, Brottman MD, Weitz Z, Birnbaum AJ, Skosey JL, Zarling EJ: Elevated breath pentane in heart failure reduced by free radical scavenger. Free Radic Biol Med. 1993 Jun;14(6):643-7. [PubMed:8325536 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 8577816