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Record Information
Version1.0
Creation date2012-01-13 17:26:08 UTC
Update date2015-07-21 07:01:31 UTC
Primary IDFDB029853
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone
Description5-(3',4'-Dihydroxyphenyl)-γ-valerolactone belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 5-(3',4'-Dihydroxyphenyl)-γ-valerolactone is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
5-(3,4-Dihydroxybenzyl)dihydrofuran-2(3H)-oneHMDB
5-(3',4'-Dihydroxyphenyl)-g-valerolactoneGenerator
5-(3',4'-Dihydroxyphenyl)-γ-valerolactoneGenerator
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactoneHMDB
5-(3,4-Dihydroxyphenyl)-gamma-valerolactoneHMDB
5-[(3,4-Dihydroxyphenyl)methyl]oxolan-2-oneHMDB
Predicted Properties
PropertyValueSource
Water Solubility1.38 g/LALOGPS
logP1.47ALOGPS
logP1.62ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.28ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.31 m³·mol⁻¹ChemAxon
Polarizability20.72 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H12O4
IUPAC name5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one
InChI IdentifierInChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2
InChI KeyZNXXWTPQHVLMQT-UHFFFAOYSA-N
Isomeric SMILESOC1=C(O)C=C(CC2CCC(=O)O2)C=C1
Average Molecular Weight208.2106
Monoisotopic Molecular Weight208.073558872
Classification
Description belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Foods
  • Cocoa and cocoa products
  • Nuts and legumes:

    Fruits and vegetables:

    Beverages:

    Physico-Chemical Properties - Experimental
    Physico-Chemical Properties - Experimental
    PropertyValueReference
    Physical stateSolid
    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
    Spectrum TypeDescriptionSplash KeyView
    Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05br-5900000000-cd9fe9ddbcf0bef4e451JSpectraViewer
    Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0103-5092000000-84e3c67e2ffe9333da13JSpectraViewer
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0790000000-3af2f37c7cfb610de061JSpectraViewer
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4s-2910000000-8e053379868a8ba75061JSpectraViewer
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kfx-9500000000-2ed8d68fa04acd159576JSpectraViewer
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0390000000-11295d73a4b837461a85JSpectraViewer
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-4960000000-03bd02aa692ae2a3cdf0JSpectraViewer
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-139dc860dea66d5b322aJSpectraViewer
    ChemSpider ID134347
    ChEMBL IDCHEMBL181193
    KEGG Compound IDNot Available
    Pubchem Compound ID152432
    Pubchem Substance IDNot Available
    ChEBI IDNot Available
    Phenol-Explorer ID983
    DrugBank IDNot Available
    HMDB IDHMDB29185
    CRC / DFC (Dictionary of Food Compounds) IDNot Available
    EAFUS IDNot Available
    Dr. Duke IDNot Available
    BIGG IDNot Available
    KNApSAcK IDNot Available
    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 ID983
    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