Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:58:51 UTC
Update Date2023-02-21 17:28:16 UTC
HMDB IDHMDB0040439
Secondary Accession Numbers
  • HMDB40439
Metabolite Identification
Common Name1-(2-Furanyl)-1-octanone
Description1-(2-Furanyl)-1-octanone 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. Based on a literature review very few articles have been published on 1-(2-Furanyl)-1-octanone.
Structure
Data?1677000496
Synonyms
ValueSource
1-(2-Furyl)-1-octanoneHMDB
2-OctanoylfuranHMDB
Furan, 2-octanoylHMDB
Chemical FormulaC12H18O2
Average Molecular Weight194.2701
Monoisotopic Molecular Weight194.13067982
IUPAC Name1-(furan-2-yl)octan-1-one
Traditional Name1-(furan-2-yl)octan-1-one
CAS Registry Number5456-77-9
SMILES
CCCCCCCC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C12H18O2/c1-2-3-4-5-6-8-11(13)12-9-7-10-14-12/h7,9-10H,2-6,8H2,1H3
InChI KeyOQMUCISCOICEGC-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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.032 g/LALOGPS
logP3.84ALOGPS
logP3.51ChemAxon
logS-3.8ALOGPS
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 Count7ChemAxon
Refractivity56.48 m³·mol⁻¹ChemAxon
Polarizability23.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.08431661259
DarkChem[M-H]-144.18231661259
DeepCCS[M+H]+155.68430932474
DeepCCS[M-H]-151.89730932474
DeepCCS[M-2H]-189.53330932474
DeepCCS[M+Na]+164.91830932474
AllCCS[M+H]+146.932859911
AllCCS[M+H-H2O]+142.832859911
AllCCS[M+NH4]+150.732859911
AllCCS[M+Na]+151.832859911
AllCCS[M-H]-151.632859911
AllCCS[M+Na-2H]-152.532859911
AllCCS[M+HCOO]-153.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(2-Furanyl)-1-octanoneCCCCCCCC(=O)C1=CC=CO12059.0Standard polar33892256
1-(2-Furanyl)-1-octanoneCCCCCCCC(=O)C1=CC=CO11493.5Standard non polar33892256
1-(2-Furanyl)-1-octanoneCCCCCCCC(=O)C1=CC=CO11563.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-(2-Furanyl)-1-octanone EI-B (Non-derivatized)splash10-03dj-9800000000-64d76a99517fe7df70f92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-(2-Furanyl)-1-octanone EI-B (Non-derivatized)splash10-03dj-9800000000-64d76a99517fe7df70f92018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(2-Furanyl)-1-octanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-ff49af12f16e56aaff272017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(2-Furanyl)-1-octanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(2-Furanyl)-1-octanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 10V, Positive-QTOFsplash10-0002-0900000000-3016d7ba0d6e662187b72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 20V, Positive-QTOFsplash10-0002-9400000000-ccca73331a045eac00352017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 40V, Positive-QTOFsplash10-052f-9000000000-ef8e2cae746c8fd06dd62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 10V, Negative-QTOFsplash10-0006-0900000000-f00e617a0025d9ea14a62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 20V, Negative-QTOFsplash10-00kf-4900000000-9a71f41f227d10313cbb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 40V, Negative-QTOFsplash10-015i-9400000000-56a94b1b5e8e23848b9a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 10V, Negative-QTOFsplash10-0006-3900000000-b2b511caf826cc64178f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 20V, Negative-QTOFsplash10-014i-9300000000-ab87cfd8459b04683c8f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 40V, Negative-QTOFsplash10-014j-9000000000-e5809d927fdcacdfd83d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 10V, Positive-QTOFsplash10-0002-8900000000-d8317cbc11babe410ec22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 20V, Positive-QTOFsplash10-0a4j-9100000000-baf7e7f7964033fe25e02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 40V, Positive-QTOFsplash10-0uxv-9000000000-a617e697e6413ea588d82021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB020184
KNApSAcK IDNot Available
Chemspider ID198965
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound228593
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .