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(Dimethoxymethyl)benzene (FDB021246)

Record Information
Version1.0
Creation date2010-04-08 22:15:34 UTC
Update date2019-11-26 03:20:06 UTC
Primary IDFDB021246
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(Dimethoxymethyl)benzene
Description(Dimethoxymethyl)benzene belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene) (Dimethoxymethyl)benzene is an almond, floral, and fruity tasting compound (Dimethoxymethyl)benzene has been detected, but not quantified in, green vegetables and potatos (Solanum tuberosum). This could make (dimethoxymethyl)benzene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (Dimethoxymethyl)benzene.
CAS Number1125-88-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.15 g/LALOGPS
logP1.66ALOGPS
logP2.13ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.41 m³·mol⁻¹ChemAxon
Polarizability16.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H12O2
IUPAC name(dimethoxymethyl)benzene
InChI IdentifierInChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChI KeyHEVMDQBCAHEHDY-UHFFFAOYSA-N
Isomeric SMILESCOC(OC)C1=CC=CC=C1
Average Molecular Weight152.1904
Monoisotopic Molecular Weight152.083729628
Classification
Description Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzylethers
Direct ParentBenzylethers
Alternative Parents
Substituents
  • Benzylether
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.03%; H 7.95%; O 21.03%DFC
Melting PointNot Available
Boiling PointBp18 87-89°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15.54 1.03DFC
Refractive Indexn20D 1.4930DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-00di-6900000000-d29b512e0fc54340793b2015-03-01View Spectrum
GC-MS(Dimethoxymethyl)benzene, non-derivatized, GC-MS Spectrumsplash10-05i0-6900000000-55139b3f0df693da0a3fSpectrum
GC-MS(Dimethoxymethyl)benzene, non-derivatized, GC-MS Spectrumsplash10-00di-7900000000-8b224c0b098080453d7dSpectrum
GC-MS(Dimethoxymethyl)benzene, non-derivatized, GC-MS Spectrumsplash10-00di-9800000000-d382827cc5fa8b6398b4Spectrum
GC-MS(Dimethoxymethyl)benzene, non-derivatized, GC-MS Spectrumsplash10-05i0-6900000000-55139b3f0df693da0a3fSpectrum
GC-MS(Dimethoxymethyl)benzene, non-derivatized, GC-MS Spectrumsplash10-00di-7900000000-8b224c0b098080453d7dSpectrum
GC-MS(Dimethoxymethyl)benzene, non-derivatized, GC-MS Spectrumsplash10-00di-9800000000-d382827cc5fa8b6398b4Spectrum
Predicted GC-MS(Dimethoxymethyl)benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-6900000000-20bb07a831904900df67Spectrum
Predicted GC-MS(Dimethoxymethyl)benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-1eb93cad6a95dd9ea80e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-87b58c614f9c2ef064d42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ukc-9400000000-142d834286b3645541f72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-255fce69934cea606b8b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-a0b9d41b4329bb69031f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uy0-5900000000-6f622f6c14a286d734712016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufr-5900000000-eb171ed4762a4a7b5f592021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9300000000-0005e3760e27b3fdb1282021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9100000000-799792ea8356c9eecec32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9200000000-50cc0c1f5ea6169a91822021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-5e129c3f21a6ef88372b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-6640816efab7758801092021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 22.53 MHz, CDCl3, experimental)Spectrum
ChemSpider ID56163
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62375
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41326
CRC / DFC (Dictionary of Food Compounds) IDJTN76-J:NNN13-Q
EAFUS ID297
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID131092-10-9
GoodScent IDrw1022451
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
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
Flavours
FlavorCitations
hummus
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
almond
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sharp
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wine
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference