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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:05:30 UTC
Update Date2023-02-21 17:28:41 UTC
HMDB IDHMDB0041410
Secondary Accession Numbers
  • HMDB41410
Metabolite Identification
Common Name2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one
Description2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 2,3-dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one.
Structure
Data?1677000521
SynonymsNot Available
Chemical FormulaC12H14O3
Average Molecular Weight206.2378
Monoisotopic Molecular Weight206.094294314
IUPAC Name6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name6-methoxy-2,2-dimethyl-3H-1-benzopyran-4-one
CAS Registry Number13229-59-9
SMILES
COC1=CC2=C(OC(C)(C)CC2=O)C=C1
InChI Identifier
InChI=1S/C12H14O3/c1-12(2)7-10(13)9-6-8(14-3)4-5-11(9)15-12/h4-6H,7H2,1-3H3
InChI KeyZCZUDOBLRMXOGV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent2,2-dimethyl-1-benzopyrans
Alternative Parents
Substituents
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • Aryl alkyl ketone
  • Aryl ketone
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Ketone
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point75 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility247.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP2.44ALOGPS
logP1.85ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)14.84ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.58 m³·mol⁻¹ChemAxon
Polarizability21.98 ųChemAxon
Number of Rings2ChemAxon
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]+147.12331661259
DarkChem[M-H]-147.9731661259
DeepCCS[M+H]+151.58730932474
DeepCCS[M-H]-149.22930932474
DeepCCS[M-2H]-182.87730932474
DeepCCS[M+Na]+157.81230932474
AllCCS[M+H]+144.132859911
AllCCS[M+H-H2O]+139.832859911
AllCCS[M+NH4]+148.032859911
AllCCS[M+Na]+149.232859911
AllCCS[M-H]-149.232859911
AllCCS[M+Na-2H]-149.432859911
AllCCS[M+HCOO]-149.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-oneCOC1=CC2=C(OC(C)(C)CC2=O)C=C12530.6Standard polar33892256
2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-oneCOC1=CC2=C(OC(C)(C)CC2=O)C=C11723.8Standard non polar33892256
2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-oneCOC1=CC2=C(OC(C)(C)CC2=O)C=C11615.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-06r7-2910000000-efebf59f127c935056612017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 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 - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 10V, Positive-QTOFsplash10-0a4i-3390000000-f15d7d4401777ad96adf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 20V, Positive-QTOFsplash10-0a4i-2930000000-b8ae419b64ed99e725542017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 40V, Positive-QTOFsplash10-0a4i-9200000000-3022d64986e3954cff072017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 10V, Negative-QTOFsplash10-0a4i-0090000000-47bfc89d57407c05f7322017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 20V, Negative-QTOFsplash10-0a4i-0290000000-fbbfa9888e7a9b07a83a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 40V, Negative-QTOFsplash10-0a4i-9600000000-e8375901ad11bbc45c372017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 10V, Negative-QTOFsplash10-0a4i-0090000000-7dfb89b28793cf9b7fbb2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 20V, Negative-QTOFsplash10-0a4i-1390000000-cd2d2cd9fd95706854b22021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 40V, Negative-QTOFsplash10-0a4i-5910000000-8828546362a631221ffe2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 10V, Positive-QTOFsplash10-0a4i-0190000000-218faacc40437349c7d52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 20V, Positive-QTOFsplash10-0avi-1940000000-1cb42afe11fe399d7b752021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 40V, Positive-QTOFsplash10-0ab9-8900000000-7ce3fd6909f9ba81af292021-09-25Wishart 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
  • Cytoplasm
  • Extracellular
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 IDFDB021355
KNApSAcK IDC00042065
Chemspider ID10359949
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12531626
PDB IDNot Available
ChEBI ID166521
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1892161
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .