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Showing Compound 3-Methyl-2(3-methylbut-2-en-1-yl)furan (FDB009846)

Record Information
Version1.0
Creation date2010-04-08 22:08:49 UTC
Update date2019-11-26 03:03:33 UTC
Primary IDFDB009846
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methyl-2(3-methylbut-2-en-1-yl)furan
Description3-methyl-2(3-methylbut-2-en-1-yl)furan is a member of the class of compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 3-methyl-2(3-methylbut-2-en-1-yl)furan is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-methyl-2(3-methylbut-2-en-1-yl)furan is a caramel, green, and minty tasting compound found in ginger, which makes 3-methyl-2(3-methylbut-2-en-1-yl)furan a potential biomarker for the consumption of this food product.
CAS Number15186-51-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-(3-methyl-2-butenyl)-3-methylfuranbiospider
2-(3'-methyl-2'-butenyl)-3-methylfuranbiospider
3-Methyl-2-(3-methyl-2-butenyl)furanbiospider
Alpha-naginatenebiospider
Furan, 3-methyl-2-(3-methyl-2-buten-1-yl)-biospider
Furan, 3-methyl-2-(3-methyl-2-butenyl)-biospider
Rose furanbiospider
Rosefuranbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.74ALOGPS
logP3.12ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.89 m³·mol⁻¹ChemAxon
Polarizability17.68 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H14O
IUPAC name3-methyl-2-(3-methylbut-2-en-1-yl)furan
InChI IdentifierInChI=1S/C10H14O/c1-8(2)4-5-10-9(3)6-7-11-10/h4,6-7H,5H2,1-3H3
InChI KeyUTSGPHXOHJSDBC-UHFFFAOYSA-N
Isomeric SMILESCC(C)=CCC1=C(C)C=CO1
Average Molecular Weight150.2176
Monoisotopic Molecular Weight150.10446507
Classification
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-b183c26522fabf41bded2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-3900000000-e13dfe24cb28541d17452016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zgj-9200000000-ef1765eec3af26b10f132016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-1bd5bd24cbd4b5ecd2662016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2900000000-b4e9c43716529fc45b162016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uxu-9500000000-51f8e510a76a9536e1742016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pba-9400000000-8e44fec7e414b42cbc492021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-0cfc7cc833b6b1e375c62021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05n3-9000000000-43612488485cf005c5902021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-22917433edc8ad9dbc2e2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-8d686d5612d9a40ab9212021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k96-9400000000-8f25245946ecbe740abe2021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID84825
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2393
Dr. Duke IDROSEFURAN|2-(3'-METHYL-2'-BUTENYL)-3-METHYL-FURAN
BIGG IDNot Available
KNApSAcK IDC00010336
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID15186-51-3
GoodScent IDrw1435551
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
mint
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
caramel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
minty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).