Record Information
Version1.0
Creation date2010-04-08 22:09:15 UTC
Update date2019-11-26 03:03:59 UTC
Primary IDFDB010688
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methoxy-1-naphthol
Description4-Methoxy-1-naphthol belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. 4-Methoxy-1-naphthol has been detected, but not quantified in, several different foods, such as black tea, herbs and spices, green tea, herbal tea, and teas (Camellia sinensis). This could make 4-methoxy-1-naphthol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methoxy-1-naphthol.
CAS Number84-85-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.32 g/LALOGPS
logP2.71ALOGPS
logP2.5ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.57ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.95 m³·mol⁻¹ChemAxon
Polarizability18.34 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H10O2
IUPAC name4-methoxynaphthalen-1-ol
InChI IdentifierInChI=1S/C11H10O2/c1-13-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7,12H,1H3
InChI KeyBOTGCZBEERTTDQ-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=C(O)C2=CC=CC=C12
Average Molecular Weight174.1959
Monoisotopic Molecular Weight174.068079564
Classification
Description Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthols and derivatives
Direct ParentNaphthols and derivatives
Alternative Parents
Substituents
  • 1-naphthol
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Methoxy-1-naphthol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05gj-0900000000-178b27dbddb6e5dd8129Spectrum
Predicted GC-MS4-Methoxy-1-naphthol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ea-8690000000-73dbe3159027945c60b2Spectrum
Predicted GC-MS4-Methoxy-1-naphthol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-8e8804799e948cea1c892016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-5813807f93e64c20eae92016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-1900000000-9642fe3c3aca61062c382016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-f6059594b0bbc31efd642016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-d251b5279f1a96bad0272016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0900000000-7c8693f5a0be6f1af7842016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-105c765dae0f39803f2c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-105c765dae0f39803f2c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9700000000-36a813f846b0813551cb2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-9ecebaf6708c769393282021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-e006a7504db8a2eeaa432021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-3900000000-f45797b4c6504e5f4cbe2021-09-25View Spectrum
NMRNot Available
ChemSpider ID59913
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID66542
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32727
CRC / DFC (Dictionary of Food Compounds) IDFNR16-D:FNR19-G
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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