Record Information
Version1.0
Creation date2010-04-08 22:12:38 UTC
Update date2015-07-20 23:32:19 UTC
Primary IDFDB016757
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-(Ethoxymethyl)-2-methoxyphenol
Description4-(Ethoxymethyl)-2-methoxyphenol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 4-(Ethoxymethyl)-2-methoxyphenol is a sweet, alcoholic, and chocolate tasting compound. Based on a literature review very few articles have been published on 4-(Ethoxymethyl)-2-methoxyphenol.
CAS Number13184-86-6
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.82 g/LALOGPS
logP1.8ALOGPS
logP1.74ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)9.91ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.82 m³·mol⁻¹ChemAxon
Polarizability19.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H14O3
IUPAC name4-(ethoxymethyl)-2-methoxyphenol
InChI IdentifierInChI=1S/C10H14O3/c1-3-13-7-8-4-5-9(11)10(6-8)12-2/h4-6,11H,3,7H2,1-2H3
InChI KeyKOCVACNWDMSLBM-UHFFFAOYSA-N
Isomeric SMILESCCOCC1=CC(OC)=C(O)C=C1
Average Molecular Weight182.2164
Monoisotopic Molecular Weight182.094294314
Classification
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Benzylether
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-(Ethoxymethyl)-2-methoxyphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-3900000000-4784f55720ede63b3411Spectrum
Predicted GC-MS4-(Ethoxymethyl)-2-methoxyphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-3290000000-bf1843453e43d9b51f86Spectrum
Predicted GC-MS4-(Ethoxymethyl)-2-methoxyphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-b4055e3977c2cb185f0d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0019-0900000000-c680087523765fb0bad62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-3900000000-7dd56fce7bb4976727ef2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1900000000-01a66449975e1ac056e52016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-3ceb30919906e825fe322016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-8900000000-11aa7526b6f9c9a8b5fa2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001m-9800000000-f946c25575b2e3cfbb1b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0076-6900000000-2e193bffc987587a19452021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-a2888f25c929ab69295a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-ded6073dbfcf23e1b55b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-1900000000-41c872176f4d73a740582021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-4900000000-8f497f6efc840a7b8d982021-09-24View Spectrum
NMRNot Available
ChemSpider ID55496
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61586
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37641
CRC / DFC (Dictionary of Food Compounds) IDDSQ58-Z:KTB95-R
EAFUS ID3838
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1434631
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
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference