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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:59:11 UTC
Update Date2023-02-21 17:26:01 UTC
HMDB IDHMDB0037729
Secondary Accession Numbers
  • HMDB37729
Metabolite Identification
Common Name2-Furanylmethyl butanoate
Description2-Furanylmethyl butanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Furanylmethyl butanoate.
Structure
Data?1677000361
Synonyms
ValueSource
2-Furanylmethyl butanoic acidGenerator
2-Furfuryl butyrateHMDB
2-Furfuryl N-butyrateHMDB
2-Furylmethyl butanoateHMDB
2-Furylmethyl butyrateHMDB
Butanoic acid, 2-furanylmethyl esterHMDB
Butyric acid, furfuryl esterHMDB
Furfuryl butanoateHMDB
Furfuryl butyrateHMDB
Furfuryl N-butyrateHMDB
Chemical FormulaC9H12O3
Average Molecular Weight168.1898
Monoisotopic Molecular Weight168.07864425
IUPAC Namefuran-2-ylmethyl butanoate
Traditional Namefuran-2-ylmethyl butanoate
CAS Registry Number623-21-2
SMILES
CCCC(=O)OCC1=CC=CO1
InChI Identifier
InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3
InChI KeyIXISGRHWGVGCAK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Heteroaromatic compound
  • Furan
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point129.00 to 130.00 °C. @ 52.00 mm HgThe Good Scents Company Information System
Water Solubility524.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.121 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.99 g/LALOGPS
logP2.4ALOGPS
logP1.85ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity43.64 m³·mol⁻¹ChemAxon
Polarizability17.91 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]+136.54531661259
DarkChem[M-H]-133.8131661259
DeepCCS[M+H]+137.50630932474
DeepCCS[M-H]-134.60830932474
DeepCCS[M-2H]-171.38930932474
DeepCCS[M+Na]+146.52330932474
AllCCS[M+H]+137.132859911
AllCCS[M+H-H2O]+132.832859911
AllCCS[M+NH4]+141.032859911
AllCCS[M+Na]+142.132859911
AllCCS[M-H]-138.332859911
AllCCS[M+Na-2H]-139.532859911
AllCCS[M+HCOO]-140.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Furanylmethyl butanoateCCCC(=O)OCC1=CC=CO11693.9Standard polar33892256
2-Furanylmethyl butanoateCCCC(=O)OCC1=CC=CO11197.0Standard non polar33892256
2-Furanylmethyl butanoateCCCC(=O)OCC1=CC=CO11192.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Furanylmethyl butanoate EI-B (Non-derivatized)splash10-001i-9000000000-e758b6f3ce7b2e04e1b42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Furanylmethyl butanoate EI-B (Non-derivatized)splash10-0f89-9000000000-5537e430672c9abe40252017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Furanylmethyl butanoate EI-B (Non-derivatized)splash10-001i-9000000000-e758b6f3ce7b2e04e1b42018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Furanylmethyl butanoate EI-B (Non-derivatized)splash10-0f89-9000000000-5537e430672c9abe40252018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Furanylmethyl butanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-34a2253427bab6bd7e142017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Furanylmethyl butanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Furanylmethyl butanoate 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 - 2-Furanylmethyl butanoate 10V, Positive-QTOFsplash10-014i-4900000000-dd0a68295766db0b71192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 20V, Positive-QTOFsplash10-00xr-9200000000-f7ddb9c40c5ed3dbe6e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 40V, Positive-QTOFsplash10-0006-9000000000-a049826953811f2cdb722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 10V, Negative-QTOFsplash10-014i-7900000000-9d66cec6c3867dc869472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 20V, Negative-QTOFsplash10-014i-9300000000-186905b47233f0533c9c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 40V, Negative-QTOFsplash10-014l-9000000000-4d350adbe16f5f4be6822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 10V, Positive-QTOFsplash10-0006-9000000000-f49117e38af460e5545f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 20V, Positive-QTOFsplash10-001i-9000000000-2306a4fd7be216e82abb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 40V, Positive-QTOFsplash10-0536-9000000000-d43102eac0f21800172c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 10V, Negative-QTOFsplash10-014j-9300000000-84990ddb843c2a56327f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 20V, Negative-QTOFsplash10-014r-9000000000-33494cec71bdb0eb5ad32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 40V, Negative-QTOFsplash10-014l-9000000000-787fc2047132e96dda8f2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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
  • Cytoplasm
  • Extracellular
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 IDFDB016859
KNApSAcK IDNot Available
Chemspider ID55114
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61167
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1040131
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.