PENTYL 2-FURYL KETONE (CHEM007101)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:21:27 UTC
Update Date2016-11-09 01:09:52 UTC
Accession NumberCHEM007101
Identification
Common NamePENTYL 2-FURYL KETONE
ClassSmall Molecule
DescriptionPentyl 2-furyl ketone is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
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 Mass166.217 g/mol
Monoisotopic Mass166.099 g/mol
CAS Registry Number14360-50-0
IUPAC Name1-(furan-2-yl)hexan-1-one
Traditional Name1-(furan-2-yl)hexan-1-one
SMILESCCCCCC(=O)C1=CC=CO1
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
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 GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-5900000000-b6ff1b2c2f51f63ac3f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-9000000000-f01450be7b93b18b6e01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014m-9000000000-4cbd65a102ca4551b732Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ry-9100000000-5a537e5725e336287303Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007p-9000000000-efad93ffbd9ab70c7994Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbd-9000000000-099a8dcb01193c08e154Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032462
FooDB IDFDB010040
Phenol Explorer IDNot Available
KNApSAcK IDC00059937
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID55631
ChEBI ID9642
PubChem Compound ID61738
Kegg Compound IDC02088
YMDB IDYMDB15932
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot 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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
13. EAFUS: Everything Added to Food in the United States.