Back to Compounds

Showing Compound 6-Acetyl-2,2-dimethyl-2H-1-benzopyran (FDB002772)

Record Information
Version1.0
Creation date2010-04-08 22:05:31 UTC
Update date2020-02-24 19:10:37 UTC
Primary IDFDB002772
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6-Acetyl-2,2-dimethyl-2H-1-benzopyran
Description6-Acetyl-2,2-dimethyl-2H-1-benzopyran 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. 6-Acetyl-2,2-dimethyl-2H-1-benzopyran is found, on average, in the highest concentration within sunflowers (Helianthus annuus). 6-Acetyl-2,2-dimethyl-2H-1-benzopyran has also been detected, but not quantified in, fats and oils. This could make 6-acetyl-2,2-dimethyl-2H-1-benzopyran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Acetyl-2,2-dimethyl-2H-1-benzopyran.
CAS Number19013-07-1
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.058 g/LALOGPS
logP3.09ALOGPS
logP2.43ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)16.24ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity60.85 m³·mol⁻¹ChemAxon
Polarizability22.56 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H14O2
IUPAC name1-(2,2-dimethyl-2H-chromen-6-yl)ethan-1-one
InChI IdentifierInChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3
InChI KeyZAJTXVHECZCXLH-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1=CC2=C(OC(C)(C)C=C2)C=C1
Average Molecular Weight202.2491
Monoisotopic Molecular Weight202.099379692
Classification
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
  • Acetophenone
  • Aryl alkyl ketone
  • Aryl ketone
  • 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
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS6-Acetyl-2,2-dimethyl-2H-1-benzopyran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002r-2900000000-1c63e6170b5484813f03Spectrum
Predicted GC-MS6-Acetyl-2,2-dimethyl-2H-1-benzopyran, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS6-Acetyl-2,2-dimethyl-2H-1-benzopyran, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0290000000-d4d887ee9b33950fbbe22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1890000000-d45ed7ccaab9ebb3aa5e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kb-2900000000-cdd526e8b49d07a28fb92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0190000000-63f7164adf87c562fd9a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0390000000-03e1cf797c6c2764246b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053l-1900000000-530598b8b2c1e4dd888c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0390000000-06aea26dec89daae685f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-0950000000-9bdc355f5da028d691072021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-3900000000-1677691cfe10a06f8df42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-843bba1c44190e4fb7952021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0390000000-41c4bd1573db2a2ea7dd2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-1003-0930000000-377753df7a371a51b0362021-09-23View Spectrum
NMRNot Available
ChemSpider ID154177
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID177040
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30816
CRC / DFC (Dictionary of Food Compounds) IDCNN94-Y:CNN94-Y
EAFUS IDNot Available
Dr. Duke IDDEMETHOXY-ENCECALIN
BIGG IDNot Available
KNApSAcK IDC00023229
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
Processing...
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).