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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:04 UTC
Update Date2021-10-13 06:02:18 UTC
HMDB IDHMDB0029688
Secondary Accession Numbers
  • HMDB29688
Metabolite Identification
Common Name2-Ethoxynaphthalene
Description2-Ethoxynaphthalene 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 a blossom, floral, and grape tasting compound. Based on a literature review very few articles have been published on 2-Ethoxynaphthalene.
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

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point37.5 °CNot Available
Boiling Point282.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility38.32 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.864 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP10(3.75) g/LALOGPS
logP10(3.16) g/LChemAxon
logS10(-3.9) g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.98931661259
DarkChem[M-H]-136.85531661259
DeepCCS[M+H]+136.58130932474
DeepCCS[M-H]-133.71930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-EthoxynaphthaleneCCOC1=CC2=C(C=CC=C2)C=C12234.6Standard polar33892256
2-EthoxynaphthaleneCCOC1=CC2=C(C=CC=C2)C=C11504.7Standard non polar33892256
2-EthoxynaphthaleneCCOC1=CC2=C(C=CC=C2)C=C11534.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Ethoxynaphthalene EI-B (Non-derivatized)splash10-00r6-1900000000-1869422e728a21108f752017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Ethoxynaphthalene EI-B (Non-derivatized)splash10-00r6-1900000000-1869422e728a21108f752018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethoxynaphthalene GC-MS (Non-derivatized) - 70eV, Positivesplash10-052g-0900000000-e369229287b0e61497682017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethoxynaphthalene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethoxynaphthalene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxynaphthalene 10V, Positive-QTOFsplash10-00di-0900000000-13614da9fda0fa22873a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxynaphthalene 20V, Positive-QTOFsplash10-00di-0900000000-52ec50a0c74ed0210f1b2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxynaphthalene 40V, Positive-QTOFsplash10-016s-1900000000-9ecf6e1961390f7057f82016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxynaphthalene 10V, Negative-QTOFsplash10-00di-0900000000-a514669dc3df2951483b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxynaphthalene 20V, Negative-QTOFsplash10-00dl-0900000000-2072feb1b37b19b3b8812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxynaphthalene 40V, Negative-QTOFsplash10-0006-0900000000-1e9f05b3cd6aebd427ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxynaphthalene 10V, Positive-QTOFsplash10-00di-0900000000-8e846234bc88f9adb7e82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxynaphthalene 20V, Positive-QTOFsplash10-00fs-0900000000-cdb5746a1999b7e71e702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxynaphthalene 40V, Positive-QTOFsplash10-004i-0900000000-fb22c4fafbba1e4d6c7a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxynaphthalene 10V, Negative-QTOFsplash10-00di-0900000000-43b49b77dc545f50975c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxynaphthalene 20V, Negative-QTOFsplash10-0006-0900000000-0034ed231218aac7a2cd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxynaphthalene 40V, Negative-QTOFsplash10-00kf-0900000000-9804cad3222e54add8452021-09-22Wishart LabView Spectrum
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 IDNot Available
Good Scents IDrw1001632
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.. .