Record Information
Version1.0
Creation date2010-04-08 22:08:50 UTC
Update date2015-07-20 22:30:46 UTC
Primary IDFDB009850
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl beta-naphthyl ketone
DescriptionUsed as a food additive [EAFUS]
CAS Number93-08-3
Structure
Thumb
Synonyms
SynonymSource
β-acetonaphthalenebiospider
β-acetonaphthonebiospider
β-acetylnaphthalenebiospider
β-methyl naphthyl ketonebiospider
β-naphthyl methyl ketonebiospider
1-(2-Naphthalenyl)-ethanoneHMDB
1-(2-Naphthalenyl)ethanonebiospider
1-(2-Naphthyl)ethanonebiospider
1-(naphthalen-2-yl)ethanonebiospider
1-(Naphthalenyl)-ethanoneHMDB
1-(Naphthyl)ethan-1-onebiospider
1-naphthalen-2-yl-ethanonebiospider
2-Acetonaphthonebiospider
2-ACETYL NAPHTHALENEbiospider
2-Acetylnaphthalenebiospider
2-Naphthyl methyl ketonebiospider
2'-Acetonaphthonebiospider
Acetonaphthonebiospider
b-AcetonaphthaleneGenerator
b-AcetonaphthoneGenerator
beta -AcetonaphthaleneHMDB
beta -AcetonaphthoneHMDB
beta -AcetylnaphthaleneHMDB
beta -Methyl naphthyl ketoneHMDB
beta -Naphthyl methyl ketoneHMDB
Beta-acetonaphthalenebiospider
Beta-acetonaphthonebiospider
Beta-acetylnaphthalenebiospider
Beta-naphthyl methyl ketonebiospider
Cetone dbiospider
Ethanone, 1-(2-naphthalenyl)-biospider
Ethanone, 1-(naphthalenyl)-biospider
Ketone, methyl 2-naphthylbiospider
Methyl β-naphthyl ketonebiospider
Methyl 2-naphthyl ketonebiospider
Methyl b-naphthyl ketoneGenerator
Methyl beta -naphthyl ketoneHMDB
Methyl β-naphthyl ketoneGenerator
Oranger crystalsbiospider
Oranger cyrstalsbiospider
β-acetonaphthaleneGenerator
β-acetonaphthoneGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.037 g/LALOGPS
logP3.01ALOGPS
logP2.52ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)16.02ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity52.91 m³·mol⁻¹ChemAxon
Polarizability18.93 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H10O
IUPAC name1-(naphthalen-2-yl)ethan-1-one
InChI IdentifierInChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3
InChI KeyInChIKey=XSAYZAUNJMRRIR-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1=CC2=CC=CC=C2C=C1
Average Molecular Weight170
Monoisotopic Molecular Weight170
Classification
DescriptionThis compound belongs to the class of organic compounds known as naphthalenes. These 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
  • Acetophenone
  • Aryl alkyl ketone
  • Aryl ketone
  • Benzoyl
  • Ketone
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point56 oC
Boiling PointNot Available
Experimental Water Solubility0.272 mg/mL at 25 oCSOUTHWORTH,GR & KELLER,JL (1986)
Experimental logPNot Available
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)splash10-004j-2900000000-78879a4ce433795813fcView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0adi-2900000000-c2013c45db067d46a2edView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adl-1900000000-3eafe569189ecfbc6e7dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-dca72e522419f891fcf0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-e7f37bc24a15382b9ebcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-0900000000-3d28378b50c011a342a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-bb4516d737868493f9bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-c89552c7b4278a1bb06bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-0900000000-ef395d3b232fc4d8c8a9View in MoNA
MSMass Spectrum (Electron Ionization)splash10-056r-2900000000-7481bc61b4ffd53abc4cView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID6855
ChEMBL IDCHEMBL3183700
KEGG Compound IDNot Available
Pubchem Compound ID7122
Pubchem Substance IDNot Available
ChEBI ID479756
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32412
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2412
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1033571
SuperScent ID7122
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
blossom
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  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.
orange
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery
  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