Showing Compound Card for 2-Pentylfuran (CDB000723)

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Record Information
Version1.0
Created at2020-03-19 00:53:11 UTC
Updated at2020-12-07 19:07:43 UTC
CannabisDB IDCDB000723
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Pentylfuran
Description2-Pentylfuran belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to a hetero atom. 2-pentylfuran also belongs to the furan family of chemicals. These are characterized by a furan ring (a five-member aromatic ring with one oxygen atom and four carbon atoms). 2-pentylfuran is a colourless to light yellow liquid that is not known to be produced by mammalian metabolism. It is mainly associated with the flavor of reverted soybean oil and is reported to be formed by the auto-oxidation of linoleic acid (PMID: 32019212 ). It has a beany, fruity, green, and earthy aroma and has a green, waxy, carmellic taste that is used in rum, chocolate and tropical flavors. 2-pentylfuran is an approved flavouring ingredient and is also used in perfuming agents for cosmetics. 2-pentylfuran can be found in a number of food items such as corn, cucumber, chicken, celery, grapes, raisins, yellow bell pepper, pepper (c. annuum), peanuts, parsley, lamb, pork and watermelon. It is also present in coffee, tea, tomatoes, potatoes, roasted filberts, and soybean oil, and is a component of the aroma of these foods. 2-pentylfuran is one of the furans identified in Cannabis sativa (PMID: 6991645 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-AmylfuranChEBI
2-N-PentylfuranChEBI
2-Pentyl-furanChEBI
2-PentylfuraneChEBI
FEMA 3317ChEBI
Amyl furan (2-pentyl furan)HMDB
Furane, 2-pentylHMDB
PentylfuranHMDB
Chemical FormulaC9H14O
Average Molecular Weight138.21
Monoisotopic Molecular Weight138.1045
IUPAC Name2-pentylfuran
Traditional Namefuran, 2-pentyl-
CAS Registry Number64079-01-2
SMILES
CCCCCC1=CC=CO1
InChI Identifier
InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
InChI KeyYVBAUDVGOFCUSG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.06ALOGPS
logP3.17ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.05 m³·mol⁻¹ChemAxon
Polarizability16.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-001i-9100000000-3160afe9385cf06defdf2015-03-01View Spectrum
GC-MS2-Pentylfuran, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-3737331a5d1be6fd1887Spectrum
GC-MS2-Pentylfuran, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-3737331a5d1be6fd1887Spectrum
Predicted GC-MS2-Pentylfuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-003u-9200000000-46b5359551e631b7d7afSpectrum
Predicted GC-MS2-Pentylfuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Pentylfuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-ab98fe813f11dc2baced2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-9800000000-c3329c7d02ffce7b349e2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9000000000-49e1167f254aecb746722016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-50ae904d54f759e544a22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2900000000-82fd430898639b8636d62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9400000000-f9a612e69e184f526cef2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-928b413704490084a3032021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-2900000000-f97a853fca18cb786e192021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0159-9000000000-a35440e3106e4776f5c82021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-9200000000-902542bf9955c22594912021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-549826f41c64096b95872021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-33c674aca79d9ad995472021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 22.53 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0013824
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006023
KNApSAcK IDC00034763
Chemspider ID18465
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19602
PDB IDNot Available
ChEBI ID89197
References
General References
  1. Wang D, Javed HU, Shi Y, Naz S, Ali S, Duan CQ: Impact of Drying Method on the Evaluation of Fatty Acids and Their Derived Volatile Compounds in 'Thompson Seedless' Raisins. Molecules. 2020 Jan 30;25(3). pii: molecules25030608. doi: 10.3390/molecules25030608. [PubMed:32019212 ]
  2. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]