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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:40 UTC
Update Date2021-10-13 06:23:43 UTC
HMDB IDHMDB0032412
Secondary Accession Numbers
  • HMDB32412
Metabolite Identification
Common NameMethyl beta-naphthyl ketone
DescriptionMethyl beta-naphthyl ketone, also known as 2-acetonaphthone or 1-(2-naphthalenyl)-ethanone, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review a significant number of articles have been published on Methyl beta-naphthyl ketone.
Structure
Data?1563862260
Synonyms
ValueSource
2-AcetonaphthoneChEBI
2-Naphthyl methyl ketoneChEBI
beta-AcetonaphthaleneChEBI
beta-AcetonaphthoneChEBI
Methyl 2-naphthyl ketoneChEBI
b-AcetonaphthaleneGenerator
Β-acetonaphthaleneGenerator
b-AcetonaphthoneGenerator
Β-acetonaphthoneGenerator
Methyl b-naphthyl ketoneGenerator
Methyl β-naphthyl ketoneGenerator
1-(2-Naphthalenyl)-ethanoneHMDB
1-(2-Naphthalenyl)ethanoneHMDB
1-(2-Naphthyl)ethanoneHMDB
1-(Naphthalen-2-yl)ethanoneHMDB
1-(Naphthalenyl)-ethanoneHMDB
1-(Naphthyl)ethan-1-oneHMDB
1-Naphthalen-2-yl-ethanoneHMDB
2'-AcetonaphthoneHMDB
2-ACETYL naphthaleneHMDB
2-AcetylnaphthaleneHMDB
AcetonaphthoneHMDB
beta -AcetonaphthaleneHMDB
beta -AcetonaphthoneHMDB
beta -AcetylnaphthaleneHMDB
beta -Methyl naphthyl ketoneHMDB
beta -Naphthyl methyl ketoneHMDB
beta-AcetylnaphthaleneHMDB
beta-Naphthyl methyl ketoneHMDB
Cetone DHMDB
Ketone, methyl 2-naphthylHMDB
Methyl beta -naphthyl ketoneHMDB
Oranger crystalsHMDB
Oranger cyrstalsHMDB
Methyl beta-naphthyl ketoneChEBI
Chemical FormulaC12H10O
Average Molecular Weight170.2072
Monoisotopic Molecular Weight170.073164942
IUPAC Name1-(naphthalen-2-yl)ethan-1-one
Traditional Name2-acetonaphthone
CAS Registry Number93-08-3
SMILES
CC(=O)C1=CC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3
InChI KeyXSAYZAUNJMRRIR-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
  • Acetophenone
  • Aryl alkyl ketone
  • Aryl ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point56 °CNot Available
Boiling Point300.00 to 301.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.27 mg/mL at 25 °CNot Available
LogP2.858 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.037 g/LALOGPS
logP10(3.01) g/LALOGPS
logP10(2.52) g/LChemAxon
logS10(-3.7) g/LALOGPS
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
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]+139.21631661259
DarkChem[M-H]-136.91631661259
DeepCCS[M+H]+136.51730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl beta-naphthyl ketoneCC(=O)C1=CC2=CC=CC=C2C=C12502.2Standard polar33892256
Methyl beta-naphthyl ketoneCC(=O)C1=CC2=CC=CC=C2C=C11552.7Standard non polar33892256
Methyl beta-naphthyl ketoneCC(=O)C1=CC2=CC=CC=C2C=C11621.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl beta-naphthyl ketone EI-B (Non-derivatized)splash10-004j-2900000000-78879a4ce433795813fc2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl beta-naphthyl ketone EI-B (Non-derivatized)splash10-0adi-2900000000-c2013c45db067d46a2ed2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl beta-naphthyl ketone EI-B (Non-derivatized)splash10-004j-2900000000-78879a4ce433795813fc2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl beta-naphthyl ketone EI-B (Non-derivatized)splash10-0adi-2900000000-c2013c45db067d46a2ed2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl beta-naphthyl ketone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adl-1900000000-3eafe569189ecfbc6e7d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl beta-naphthyl ketone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-056r-2900000000-7481bc61b4ffd53abc4c2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl beta-naphthyl ketone 15V, Negative-QTOFsplash10-00kf-9600000000-6bdabf5fa4f9b4d076d02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl beta-naphthyl ketone 30V, Negative-QTOFsplash10-00kf-9700000000-6e22867439b22f4327de2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl beta-naphthyl ketone 60V, Negative-QTOFsplash10-00kf-9500000000-f6d4cbb6fefb881a66df2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl beta-naphthyl ketone 45V, Negative-QTOFsplash10-00kf-9500000000-e5dc26981f714fcb6c252021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl beta-naphthyl ketone 90V, Negative-QTOFsplash10-0006-9200000000-e74e7ad70d8227b5a7e92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl beta-naphthyl ketone 75V, Negative-QTOFsplash10-0006-9300000000-3340244905b57314f9d92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl beta-naphthyl ketone 30V, Positive-QTOFsplash10-00kf-9700000000-b3922b4dc8d855e0b1542021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl beta-naphthyl ketone 45V, Positive-QTOFsplash10-00kf-9500000000-c7fc2949645177bce57a2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 10V, Positive-QTOFsplash10-00di-0900000000-dca72e522419f891fcf02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 20V, Positive-QTOFsplash10-00di-0900000000-e7f37bc24a15382b9ebc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 40V, Positive-QTOFsplash10-0zfr-0900000000-3d28378b50c011a342a22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 10V, Negative-QTOFsplash10-014i-0900000000-bb4516d737868493f9bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 20V, Negative-QTOFsplash10-014i-0900000000-c89552c7b4278a1bb06b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 40V, Negative-QTOFsplash10-0fb9-0900000000-ef395d3b232fc4d8c8a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 10V, Positive-QTOFsplash10-00di-0900000000-3705aa2336edcd5aeecd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 20V, Positive-QTOFsplash10-0fk9-2900000000-f9c31d5b84d5004e975d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 40V, Positive-QTOFsplash10-0ufr-1900000000-82a5a36e9bebb5e20fbe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 10V, Negative-QTOFsplash10-014i-0900000000-22891996939870fec0cf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 20V, Negative-QTOFsplash10-00or-0900000000-4a192207373bfa0b494c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 40V, Negative-QTOFsplash10-0gb9-0900000000-7c4847b7178c395762de2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 IDFDB009850
KNApSAcK IDNot Available
Chemspider ID6855
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7122
PDB IDNot Available
ChEBI ID52364
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1033571
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .