Record Information
Version1.0
Creation date2010-04-08 22:04:42 UTC
Update date2020-02-24 19:10:14 UTC
Primary IDFDB000768
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePentane
DescriptionPresent 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 Number109-66-0
Structure
Thumb
Synonyms
SynonymSource
CH3-[CH2]3-CH3ChEBI
N-PentaneChEBI
PentanChEBI
R-601ChEBI
PentaneMeSH
Predicted Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP3.41ALOGPS
logP2.69ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity24.81 m³·mol⁻¹ChemAxon
Polarizability10.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H12
IUPAC namepentane
InChI IdentifierInChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
InChI KeyOFBQJSOFQDEBGM-UHFFFAOYSA-N
Isomeric SMILESCCCCC
Average Molecular Weight72.1488
Monoisotopic Molecular Weight72.093900384
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.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Environmental role:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 83.24%; H 16.76%DFC
Melting PointFp -129°DFC
Boiling PointBp 36°DFC
Experimental Water Solubility0.038 mg/mL at 25 oCRIDDICK,JA et al. (1986)
Experimental logP3.39HANSCH,C ET AL. (1995)
Experimental pKa~45
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.63DFC
Refractive Indexn20D 1.3577DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-3d049919e62aaa7d7da8Spectrum
GC-MSPentane, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-0165dd3056ca8d4d0cb5Spectrum
GC-MSPentane, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-9f4d0bc46cbebba40720Spectrum
GC-MSPentane, non-derivatized, GC-MS Spectrumsplash10-05fr-9000000000-cb388ccd32b4dda52ab6Spectrum
GC-MSPentane, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-0165dd3056ca8d4d0cb5Spectrum
GC-MSPentane, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-9f4d0bc46cbebba40720Spectrum
GC-MSPentane, non-derivatized, GC-MS Spectrumsplash10-05fr-9000000000-cb388ccd32b4dda52ab6Spectrum
Predicted GC-MSPentane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0096-9000000000-6e6ed27bdbe4c5c6a23dSpectrum
Predicted GC-MSPentane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-b501e0856cab89e4e3abSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-d9b92b37a042ac5c5479Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-ce740c984d3d4904ba6dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-b2b45009e87bcf6fc9b0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-3029bc7f4a7e9ac563e0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-dad710f25814b449a52cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-6e73363b636fec5933cbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-9000000000-88ae36fb47fad76dda72Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-d35ade13f5e64e28a27eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-fbeae64eda05aa02d035Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-257ce7ee5d4d98efdb17Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-2488085872f716562747Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider ID7712
ChEMBL IDCHEMBL16102
KEGG Compound IDNot Available
Pubchem Compound ID8003
Pubchem Substance IDNot Available
ChEBI ID37830
Phenol-Explorer IDNot Available
DrugBank IDDB03119
HMDB IDHMDB29603
CRC / DFC (Dictionary of Food Compounds) IDBGX29-Y:BGX29-Y
EAFUS IDNot Available
Dr. Duke IDPENTANE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDLNK
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID109-66-0
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDPentane
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
alkane
  1. 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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).