6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran (CHEM026548)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:03:50 UTC
Update Date2016-11-09 01:18:17 UTC
Accession NumberCHEM026548
Identification
Common Name6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran
ClassSmall Molecule
Description6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran is found in fats and oils. 6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran is a constituent of Helianthus annuus (sunflower)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
a,2,2-Trimethyl-2H-1-benzopyran-6-methanol, 9ciHMDB
alpha,2,2-Trimethyl-2H-1-benzopyran-6-methanolHMDB
DemethoxyencecalinolHMDB
Chemical FormulaC13H16O2
Average Molecular Mass204.265 g/mol
Monoisotopic Mass204.115 g/mol
CAS Registry Number71822-00-9
IUPAC Name1-(2,2-dimethyl-2H-chromen-6-yl)ethan-1-ol
Traditional Name1-(2,2-dimethylchromen-6-yl)ethanol
SMILESCC(O)C1=CC2=C(OC(C)(C)C=C2)C=C1
InChI IdentifierInChI=1S/C13H16O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-9,14H,1-3H3
InChI KeyICIIMFRGWJJFIH-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
  • Alkyl aryl ether
  • Benzenoid
  • Secondary alcohol
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.34 g/LALOGPS
logP3.19ALOGPS
logP2.52ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)14.8ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity61.69 m³·mol⁻¹ChemAxon
Polarizability23.2 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-2900000000-11ed8e35030b507f383fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-024r-9360000000-5eab95470e024028e759Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0950000000-32c4fd23e9ee32da6e63Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-1920000000-25359e34b6c64108bc9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ls-2900000000-185c82b8f4c05b1fc619Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0390000000-38600914a67adc331a2fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0960000000-f8bb774866e1d9df496aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-0900000000-a7f9b9bc985e4676b2cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-a3584e68167dfc3aaaf9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-4cf3dee4ce0d50ab5991Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xs-3900000000-87417d9a5e95d79cef9fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0490000000-b399db0c985cd9e3e1c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0910000000-fe35c8401b57224c7542Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-e7691904717189378fd6Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031553
FooDB IDFDB008165
Phenol Explorer IDNot Available
KNApSAcK IDC00054141
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID137575
ChEBI IDNot Available
PubChem Compound ID156221
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.