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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:59:26 UTC
Update Date2023-02-21 17:26:02 UTC
HMDB IDHMDB0037734
Secondary Accession Numbers
  • HMDB37734
Metabolite Identification
Common NameIsobutyl 2-furanpropionate
DescriptionIsobutyl 2-furanpropionate 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 significant number of articles have been published on Isobutyl 2-furanpropionate.
Structure
Data?1677000361
Synonyms
ValueSource
Isobutyl 2-furanpropionic acidGenerator
FEMA 2198HMDB
Chemical FormulaC11H16O3
Average Molecular Weight196.2429
Monoisotopic Molecular Weight196.109944378
IUPAC Name2-methylpropyl 3-(furan-2-yl)propanoate
Traditional Name2-methylpropyl 3-(furan-2-yl)propanoate
CAS Registry Number105-01-1
SMILES
CC(C)COC(=O)CCC1=CC=CO1
InChI Identifier
InChI=1S/C11H16O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-4,7,9H,5-6,8H2,1-2H3
InChI KeySVDPTFHRRNUNRS-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 Point105.00 °C. @ 3.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.878 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP2.87ALOGPS
logP2.35ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity53.02 m³·mol⁻¹ChemAxon
Polarizability22.04 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]+145.75531661259
DarkChem[M-H]-141.44131661259
DeepCCS[M+H]+145.29430932474
DeepCCS[M-H]-142.73930932474
DeepCCS[M-2H]-178.82330932474
DeepCCS[M+Na]+154.17430932474
AllCCS[M+H]+143.632859911
AllCCS[M+H-H2O]+139.632859911
AllCCS[M+NH4]+147.332859911
AllCCS[M+Na]+148.332859911
AllCCS[M-H]-147.432859911
AllCCS[M+Na-2H]-148.232859911
AllCCS[M+HCOO]-149.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isobutyl 2-furanpropionateCC(C)COC(=O)CCC1=CC=CO11823.6Standard polar33892256
Isobutyl 2-furanpropionateCC(C)COC(=O)CCC1=CC=CO11287.4Standard non polar33892256
Isobutyl 2-furanpropionateCC(C)COC(=O)CCC1=CC=CO11338.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isobutyl 2-furanpropionate EI-B (Non-derivatized)splash10-000x-9200000000-69355688cd3cbf9c4c7a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isobutyl 2-furanpropionate EI-B (Non-derivatized)splash10-000x-9200000000-69355688cd3cbf9c4c7a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutyl 2-furanpropionate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0597-9300000000-a2584f2a89246635fa762017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutyl 2-furanpropionate 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 - Isobutyl 2-furanpropionate 10V, Positive-QTOFsplash10-052b-6900000000-cc3c524d179a4af417382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 20V, Positive-QTOFsplash10-0a4i-9400000000-dfc7801a0ea29889d0e32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 40V, Positive-QTOFsplash10-0a4i-9000000000-03cd7fc97ae41fc405ac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 10V, Negative-QTOFsplash10-006t-1900000000-1493478d0766e3bbe5622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 20V, Negative-QTOFsplash10-00di-4900000000-fa363c64783ff569171f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 40V, Negative-QTOFsplash10-05g3-9300000000-4eb3cba5626b02e2e9562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 10V, Positive-QTOFsplash10-0a4j-9300000000-a99ce8907b497fabe2552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 20V, Positive-QTOFsplash10-0002-9100000000-a7bcf052ba808131cc122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 40V, Positive-QTOFsplash10-0fsj-9000000000-c64d9d08a1f1d5938a472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 10V, Negative-QTOFsplash10-03dj-5900000000-d9bec17be9cef5f6da712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 20V, Negative-QTOFsplash10-00r2-9700000000-298f6fdfd374d2a765992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 40V, Negative-QTOFsplash10-00kf-9000000000-a0514a58bab752116b1f2021-09-22Wishart 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 IDFDB016864
KNApSAcK IDNot Available
Chemspider ID7447
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7733
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1013401
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.