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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:56 UTC
Update Date2019-07-23 06:11:06 UTC
HMDB IDHMDB0032462
Secondary Accession Numbers
  • HMDB32462
Metabolite Identification
Common NamePentyl 2-furyl ketone
DescriptionPentyl 2-furyl ketone, also known as 1-(2-furanyl)-1-hexanone or 2-furyl N-pentyl ketone, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Pentyl 2-furyl ketone is an extremely weak basic (essentially neutral) compound (based on its pKa). Pentyl 2-furyl ketone is a sweet, apricot, and fruity tasting compound. Outside of the human body,.
Structure
Data?1563862266
Synonyms
ValueSource
1-(2-Furanyl)-1-hexanoneHMDB
1-(2-Furyl)-1-hexanoneHMDB
1-(2-Furyl)hexanoneHMDB
2-Furyl N-pentyl ketoneHMDB
2-Furyl pentyl ketoneHMDB
2-HexanoylfuranHMDB
Furan, 2-hexanoylHMDB
N-Tosyl-L-phenylalanyl chloromethyl ketoneHMDB
Tos-phe-CH2CLHMDB
TPCKHMDB
Chemical FormulaC10H14O2
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
IUPAC Name1-(furan-2-yl)hexan-1-one
Traditional Name1-(furan-2-yl)hexan-1-one
CAS Registry Number14360-50-0
SMILES
CCCCCC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C10H14O2/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-8H,2-4,6H2,1H3
InChI KeyYUAYWSBSIJVIBS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP2.97ALOGPS
logP2.63ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)15.42ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity47.28 m³·mol⁻¹ChemAxon
Polarizability18.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03dj-9500000000-e7a6b6f1f89c163e9ceeSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03dj-9800000000-220b2d3e9bdc24ed11a1Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03dj-9500000000-e7a6b6f1f89c163e9ceeSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03dj-9800000000-220b2d3e9bdc24ed11a1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-1cf32fa9bc1d070a499cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-08c4578220db9ec364a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06di-9500000000-58b766fcdd973cf9a0d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9000000000-992035b231e71ef04a39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-b3c420bac4e4fe655551Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-4900000000-87bab165344e4f214167Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-015c-9300000000-b7dd301daa3e9a1a8f4dSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010040
KNApSAcK IDNot Available
Chemspider ID55631
KEGG Compound IDC02088
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61738
PDB IDNot Available
ChEBI ID9642
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Chollet-Przednowed E, Lederer F: Aminoacyl chloromethanes as tools to study the requirements of NADPH oxidase activation in human neutrophils. Eur J Biochem. 1993 Nov 15;218(1):89-93. [PubMed:8243479 ]
  2. Kruze D, Salgam P, Cohen G, Fehr K, Boni A: Purification and some properties of collagenase proenzyme activator from rheumatoid synovial fluid. Z Rheumatol. 1978 Nov-Dec;37(11-12):355-65. [PubMed:216183 ]
  3. Peaucellier G: Purification and characterization of proteases from the polychaete annelid Sabellaria alveolata (L.). Eur J Biochem. 1983 Nov 15;136(3):435-45. [PubMed:6357792 ]
  4. Yamada Y, Matsui T, Aketa K: Purification and characterization of a chymotrypsin-like enzyme from sperm of the sea urchin, Hemicentrotus pulcherrimus. Eur J Biochem. 1982 Feb;122(1):57-62. [PubMed:7199460 ]
  5. Brtko J, Knopp J, Baker ME: Inhibition of 3,5,3'-triiodothyronine binding to its receptor in rat liver by protease inhibitors and substrates. Mol Cell Endocrinol. 1993 May;93(1):81-6. [PubMed:8319835 ]
  6. Cox SW, Eley BM: Identification of a tryptase-like enzyme in extracts of inflamed human gingiva by effector and gel-filtration studies. Arch Oral Biol. 1989;34(3):219-21. [PubMed:2684110 ]
  7. Conseiller EC, Lederer F: Inhibition of NADPH oxidase by aminoacyl chloromethane protease inhibitors in phorbol-ester-stimulated human neutrophils: a reinvestigation. Are proteases really involved in the activation process? Eur J Biochem. 1989 Jul 15;183(1):107-14. [PubMed:2546767 ]
  8. Nawrot B, Hillenbrand R, Limmer S, Grillenbeck N, Sprinzl M: Interaction of N-tosyl-L-phenylalanylchloromethane with Thermus thermophilus elongation factor Tu. Eur J Biochem. 1997 Jul 1;247(1):59-65. [PubMed:9249009 ]
  9. Kordel W, Schneider F: Chemical modification of two tryptophan residues abolishes the catalytic activity of aminoacylase. Hoppe Seylers Z Physiol Chem. 1976 Aug;357(8):1109-15. [PubMed:10243 ]
  10. Kester JE, Gasiewicz TA: Influence of proteinase inhibitors and substrates on 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD)-binding capacity of the rat hepatic Ah receptor. Biochim Biophys Acta. 1987 Aug 13;925(2):109-16. [PubMed:3040108 ]
  11. Lilova A, Kleinschmidt T, Nedkov P: Reductive alkylation of lysine residues in subtilisin DY. Biol Chem Hoppe Seyler. 1987 Nov;368(11):1479-87. [PubMed:3124865 ]
  12. Steven FS, Podrazky V: Evidence for the inhibition of trypsin by thiols. The mechanism of enzyme-inhibitor complex formation. Eur J Biochem. 1978 Feb 1;83(1):155-61. [PubMed:627206 ]
  13. (). EAFUS: Everything Added to Food in the United States.. .