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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:59:29 UTC
Update Date2023-02-21 17:26:02 UTC
HMDB IDHMDB0037735
Secondary Accession Numbers
  • HMDB37735
Metabolite Identification
Common NameIsoamyl 2-furonpropionate
DescriptionIsoamyl 2-furonpropionate 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 Isoamyl 2-furonpropionate.
Structure
Data?1677000362
Synonyms
ValueSource
Isoamyl 2-furonpropionic acidGenerator
FEMA 2071HMDB
iso-Amyl furylpropionateHMDB
Isopentyl 3-(2-furyl)propanoateHMDB
Isoamyl 2-furanpropionic acidGenerator
Chemical FormulaC12H18O3
Average Molecular Weight210.2695
Monoisotopic Molecular Weight210.125594442
IUPAC Name3-methylbutyl 3-(furan-2-yl)propanoate
Traditional Name3-methylbutyl 3-(furan-2-yl)propanoate
CAS Registry Number7779-67-1
SMILES
CC(C)CCOC(=O)CCC1=CC=CO1
InChI Identifier
InChI=1S/C12H18O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-4,8,10H,5-7,9H2,1-2H3
InChI KeyZVMWAVZRUZDYMV-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 Point258.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility20.65 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.361 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.075 g/LALOGPS
logP3.25ALOGPS
logP2.72ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity57.7 m³·mol⁻¹ChemAxon
Polarizability24.16 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]+149.35631661259
DarkChem[M-H]-146.52231661259
DeepCCS[M+H]+150.56830932474
DeepCCS[M-H]-148.19530932474
DeepCCS[M-2H]-183.92630932474
DeepCCS[M+Na]+159.32230932474
AllCCS[M+H]+148.332859911
AllCCS[M+H-H2O]+144.532859911
AllCCS[M+NH4]+151.932859911
AllCCS[M+Na]+152.932859911
AllCCS[M-H]-152.632859911
AllCCS[M+Na-2H]-153.432859911
AllCCS[M+HCOO]-154.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isoamyl 2-furonpropionateCC(C)CCOC(=O)CCC1=CC=CO11912.1Standard polar33892256
Isoamyl 2-furonpropionateCC(C)CCOC(=O)CCC1=CC=CO11366.0Standard non polar33892256
Isoamyl 2-furonpropionateCC(C)CCOC(=O)CCC1=CC=CO11436.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isoamyl 2-furonpropionate GC-MS (Non-derivatized) - 70eV, Positivesplash10-006y-9200000000-f4a2a435084463e23edf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoamyl 2-furonpropionate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoamyl 2-furonpropionate 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 - Isoamyl 2-furonpropionate 10V, Positive-QTOFsplash10-03k9-4690000000-573d5ad4a6fabe883c382016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 20V, Positive-QTOFsplash10-00di-9400000000-476e13a364254e2188b62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 40V, Positive-QTOFsplash10-05fr-9100000000-7c6f8128cd525737abf52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 10V, Negative-QTOFsplash10-0ab9-4890000000-c5a3498dff9fdc829f3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 20V, Negative-QTOFsplash10-0079-4910000000-0b1c52917f2f25c765352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 40V, Negative-QTOFsplash10-0a4r-9400000000-5c2ce6b0e33d912b6add2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 10V, Negative-QTOFsplash10-0a4i-9060000000-5b8906bc3cec169815e82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 20V, Negative-QTOFsplash10-06e9-9210000000-dcab7db6c5b78921e1a42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 40V, Negative-QTOFsplash10-014i-9200000000-eff3aba3c218272190a32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 10V, Positive-QTOFsplash10-03ka-9540000000-a1a05526f1b30e20b6672021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 20V, Positive-QTOFsplash10-0002-9100000000-58dc86984f32a64deb4a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 40V, Positive-QTOFsplash10-001i-9000000000-61997b4c6f9bee80fd3c2021-09-25Wishart 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 IDFDB016865
KNApSAcK IDNot Available
Chemspider ID468952
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound538506
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003521
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.