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Showing Compound Fliederaldehyde (FDB018654)

Record Information
Version1.0
Creation date2010-04-08 22:13:51 UTC
Update date2019-11-26 03:16:27 UTC
Primary IDFDB018654
Secondary Accession Numbers
  • FDB009879
Chemical Information
FooDB NameFliederaldehyde
Description(+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen (+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make (+/-)-2-(5-methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde.
CAS Number67920-63-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propanalChEBI
2-(5-Ethenyl-5-methyltetrahydrofuran-2-yl)propanalHMDB
2-(5-Methyl-5-vinyltetrahydro-2-furanyl)propanalHMDB
5-ethenyltetrahydro-alpha,5-Dimethyl-2-furanacetaldehydeHMDB
Lilac aldehyde aHMDB
Lilac aldehyde bHMDB
Lilac aldehyde cHMDB
Lilac aldehyde DHMDB
2-(1-Formylethyl)-5-methyl-5-vinyltetrahydrofurandb_source
5-Ethenyltetrahydro-a,5-dimethyl-2-furanacetaldehyde, 9CIdb_source
5-Ethenyltetrahydro-alpha,5-dimethyl-2-furanacetaldehydeHMDB
Lilac aldehydedb_source
Tetrahydro-a,5-dimethyl-5-vinyl-2-furanacetaldehydedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.72 g/LALOGPS
logP1.62ALOGPS
logP1.76ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)13.96ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.13 m³·mol⁻¹ChemAxon
Polarizability18.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H16O2
IUPAC name2-(5-ethenyl-5-methyloxolan-2-yl)propanal
InChI IdentifierInChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3
InChI KeyYPZQHCLBLRWNMJ-UHFFFAOYSA-N
Isomeric SMILESCC(C=O)C1CCC(C)(O1)C=C
Average Molecular Weight168.2328
Monoisotopic Molecular Weight168.115029756
Classification
Description Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydrofurans
Sub ClassNot Available
Direct ParentTetrahydrofurans
Alternative Parents
Substituents
  • Tetrahydrofuran
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.39%; H 9.59%; O 19.02%DFC
Melting PointNot Available
Boiling PointBp23 99-101°DFC
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-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0v0v-9200000000-d4cade92de7a65758decSpectrum
Predicted GC-MS(+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5900000000-fe0ed844f0b32161fe582015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gba-9500000000-d4e5500f87c754bfc1c22015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9000000000-4977cb5aa09db31269a52015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1900000000-6359083d85ab2bcc125b2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-6900000000-c04af5301c7ef47d68082015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-57b1d441de4fd28759d72015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-9300000000-492d3bf7bb1f11b2c96d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001r-9000000000-7a2cb0122e5929ce5f162021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9000000000-402a34bbaab98602d23c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-2900000000-4f3a4f198c39aeacc90e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-8900000000-dcd8c2d635022bbbbae82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-51bea211f7f7fcfb3a4a2021-09-23View Spectrum
NMRNot Available
ChemSpider ID136564
ChEMBL IDNot Available
KEGG Compound IDC08498
Pubchem Compound ID155007
Pubchem Substance IDNot Available
ChEBI ID27733
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32434
CRC / DFC (Dictionary of Food Compounds) IDLMD74-I:LMD74-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00001316
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference