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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:04 UTC
Update Date2020-02-26 21:44:11 UTC
HMDB IDHMDB0029688
Secondary Accession Numbers
  • HMDB29688
Metabolite Identification
Common Name2-Ethoxynaphthalene
Description2-Ethoxynaphthalene, also known as 2-naphthol ethyl ether or bromelia, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 2-Ethoxynaphthalene is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Ethoxynaphthalene is a blossom, floral, and grape tasting compound. Outside of the human body,.
Structure
Data?1582753451
Synonyms
ValueSource
2-Ethoxy-naphthaleneHMDB
2-Naphthol ethyl etherHMDB
b-Naphthyl ethyl etherHMDB
beta-EthoxynaphthaleneHMDB
beta-Naphthol ethyl etherHMDB
beta-Naphthyl ethyl etherHMDB
BromeliaHMDB
Ethyl 2-naphthyl etherHMDB
Ethyl beta-naphtholateHMDB
Ethyl beta-naphthyl etherHMDB
Ethyl-beta-napthyletherHMDB
FEMA 2768HMDB
Nerolin IIHMDB
Nerolin newHMDB
NerolineHMDB
Chemical FormulaC12H12O
Average Molecular Weight172.2231
Monoisotopic Molecular Weight172.088815006
IUPAC Name2-ethoxynaphthalene
Traditional Namebromelia
CAS Registry Number93-18-5
SMILES
CCOC1=CC2=C(C=CC=C2)C=C1
InChI Identifier
InChI=1S/C12H12O/c1-2-13-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3
InChI KeyGUMOJENFFHZAFP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point37.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP3.75ALOGPS
logP3.16ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.72 m³·mol⁻¹ChemAxon
Polarizability19.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00r6-1900000000-1869422e728a21108f75Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00r6-1900000000-1869422e728a21108f75Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052g-0900000000-e369229287b0e6149768Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-a514669dc3df2951483bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-0900000000-2072feb1b37b19b3b881Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-1e9f05b3cd6aebd427aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-13614da9fda0fa22873aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-52ec50a0c74ed0210f1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016s-1900000000-9ecf6e1961390f7057f8Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000874
KNApSAcK IDNot Available
Chemspider ID6862
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7129
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .