Record Information
Version1.0
Creation date2010-04-08 22:09:20 UTC
Update date2015-07-20 22:35:49 UTC
Primary IDFDB010839
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methoxynaphthalene
DescriptionFlavouring ingredient
CAS Number93-04-9
Structure
Thumb
Synonyms
SynonymSource
2-Methoxy-naphthaleneHMDB
2-Naphthol methyl etherHMDB
2-Naphthyl methyl etherHMDB
b-Naphthyl methyl etherHMDB
beta -MethoxynaphthaleneHMDB
beta -Naphthol methyl etherHMDB
beta -Naphthyl methyl etherHMDB
beta-MethoxynaphthaleneHMDB
beta-Naphthol mether etherHMDB
beta-Naphthol methyl etherHMDB
beta-Naphthyl methyl etherHMDB
Jara jaraHMDB
Methyl 2-naphthyl etherHMDB
Methyl beta -naphthyl etherHMDB
Methyl beta-naphthyl etherHMDB
NerolinHMDB
Nerolin yara yaraHMDB
Yara yaraHMDB
Yara-yaraHMDB
Yura yaraHMDB
β-Methoxynaphthalenebiospider
β-Naphthol methyl etherbiospider
β-Naphthyl methyl etherbiospider
Methyl β-naphthyl etherbiospider
Naphthalene, 2-methoxy-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.065 g/LALOGPS
logP3.37ALOGPS
logP2.81ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.97 m³·mol⁻¹ChemAxon
Polarizability17.62 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H10O
IUPAC name2-methoxynaphthalene
InChI IdentifierInChI=1S/C11H10O/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3
InChI KeyLUZDYPLAQQGJEA-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC2=C(C=CC=C2)C=C1
Average Molecular Weight158.1965
Monoisotopic Molecular Weight158.073164942
Classification
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
  • Anisole
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 83.52%; H 6.37%; O 10.11%DFC
Melting PointMp 72°DFC
Boiling PointBp 274°DFC
Experimental Water SolubilityNot Available
Experimental logP3.47HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0aor-1900000000-1c20535f4a69bcfc204dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0aor-2900000000-84b3e0628bd2f527ae1bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0aor-1900000000-1c20535f4a69bcfc204dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0aor-2900000000-84b3e0628bd2f527ae1bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0900000000-ccf8c9adde7dafebe859View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-b1ad72aed00419e872cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-6482b5288c37c635e9faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fbc-0900000000-67946d6a51ce2f911531View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-7f5929f25f4a347a587fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-ad2ccbae645853cd88b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-99f2122554947d468964View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7119
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDFPM85-M:FPM85-M
EAFUS ID2640
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1012111
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
naphthyl
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orange
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
blossom
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
acacia
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
neroli
  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