1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate (CHEM024853)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:58:05 UTC
Update Date2016-11-09 01:17:58 UTC
Accession NumberCHEM024853
Identification
Common Name1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate
ClassSmall Molecule
Description1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate is found in herbs and spices. Consit. of Myristica fragrans (nutmeg
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetic acidGenerator
Chemical FormulaC23H26O7
Average Molecular Mass414.448 g/mol
Monoisotopic Mass414.168 g/mol
CAS Registry NumberNot Available
IUPAC Name1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate
Traditional Name1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate
SMILESCOC1=CC(CC=C)=CC(OC)=C1OC(C)C(OC(C)=O)C1=CC2=C(OCO2)C=C1
InChI IdentifierInChI=1S/C23H26O7/c1-6-7-16-10-20(25-4)23(21(11-16)26-5)29-14(2)22(30-15(3)24)17-8-9-18-19(12-17)28-13-27-18/h6,8-12,14,22H,1,7,13H2,2-5H3
InChI KeyTXMPVOYUEWSAFV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassMethoxybenzenes
Direct ParentDimethoxybenzenes
Alternative Parents
Substituents
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Benzodioxole
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Alkyl aryl ether
  • Carboxylic acid ester
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Solubility0.0026 g/LALOGPS
logP4.73ALOGPS
logP4.17ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area72.45 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity109.65 m³·mol⁻¹ChemAxon
Polarizability43.6 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-6819000000-629b97ed46fcf1ca5dfcSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01b9-1229600000-b351f8b3e4750f652d94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02mj-1945100000-7b194a0648050b9bbdf0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-1900000000-4e4d95e531c0ea355167Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3316900000-bc0c03d577581dc3f1fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2913100000-a38b7978a12d74035f3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056u-2900000000-57ea5264901a72ef9341Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3214900000-436b7ddb072f6136adf0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9422100000-78a4a7e1eaec3bc8b4b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-5912100000-ba47c2996b8602d4cec1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0619200000-6a88f730fa7f7570210dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06vi-0923000000-519edb63bc8d7257ac86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-0900000000-7968a528136594658b27Spectrum
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 IDHMDB0030827
FooDB IDFDB002783
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013269
ChEBI ID175310
PubChem Compound ID131751084
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.