| Common Name |
Methyl beta-naphthyl ketone
| Description |
Methyl beta-naphthyl ketone is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).Methyl beta-naphthyl ketone belongs to the family of Naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB32412 (Methyl beta-naphthyl ketone)
| Synonyms |
| Value |
Source |
2-AcetonaphthoneChEBI
2-Naphthyl methyl ketoneChEBI
beta-AcetonaphthaleneChEBI
beta-AcetonaphthoneChEBI
Methyl 2-naphthyl ketoneChEBI
Methyl b-naphthyl ketoneGenerator
Methyl β-naphthyl ketoneGenerator
b-AcetonaphthaleneGenerator
β-acetonaphthaleneGenerator
b-AcetonaphthoneGenerator
β-acetonaphthoneGenerator
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
| Chemical Formlia |
C12H10O
| Average Molecliar Weight |
170.2072
| Monoisotopic Molecliar Weight |
170.073164942
| IUPAC Name |
1-(naphthalen-2-yl)ethan-1-one
| Traditional Name |
2-acetonaphthone
| CAS Registry Number |
93-08-3
| 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 Key |
XSAYZAUNJMRRIR-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This 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.
| Kingdom |
Organic compounds
| Super Class |
Benzenoids
| Class |
Naphthalenes
| Sub Class |
Not Available
| Direct Parent |
Naphthalenes
| Alternative Parents |
Acetophenones
Benzoyl derivatives
Aryl alkyl ketones
Hydrocarbon derivatives
| Substituents |
Naphthalene
Acetophenone
Aryl alkyl ketone
Aryl ketone
Benzoyl
Ketone
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound
| Molecliar Framework |
Aromatic homopolycyclic compounds
| External Descriptors |
naphthyl ketone (CHEBI:52364 )
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point56 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.272 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.037 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity52.91 m3·mol-1ChemAxon
Polarizability18.93 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| MS |
Mass Spectrum (Electron Ionization)splash10-056r-2900000000-7481bc61b4ffd53abc4cView in MoNA
| 1D NMR |
1H NMR SpectrumNot Available
| 1D NMR |
13C NMR SpectrumNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB009850
| KNApSAcK ID |
Not Available
| Chemspider ID |
6855
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB32412
| Metagene Link |
HMDB32412
| METLIN ID |
Not Available
| PubChem Compound |
7122
| PDB ID |
Not Available
| ChEBI ID |
52364
Product: Betulinaldehyde
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). EAFUS: Everything Added to Food in the United States.. .
|
PMID: 1591718
