ContaminantDB: Methyl beta-naphthyl ketone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (1)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:23:06 UTC

Update Date

2026-03-26 22:56:37 UTC

Accession Number

CHEM003890

Identification

Common Name

Methyl beta-naphthyl ketone

Class

Small Molecule

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.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ester
Food Additive
Food Toxin
Metabolite
Natural Compound
Organic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Acetonaphthone	ChEBI
2-Naphthyl methyl ketone	ChEBI
beta-Acetonaphthalene	ChEBI
beta-Acetonaphthone	ChEBI
Methyl 2-naphthyl ketone	ChEBI
b-Acetonaphthalene	Generator
Β-acetonaphthalene	Generator
b-Acetonaphthone	Generator
Β-acetonaphthone	Generator
Methyl b-naphthyl ketone	Generator
Methyl β-naphthyl ketone	Generator
1-(2-Naphthalenyl)-ethanone	HMDB
1-(2-Naphthalenyl)ethanone	HMDB
1-(2-Naphthyl)ethanone	HMDB
1-(Naphthalen-2-yl)ethanone	HMDB
1-(Naphthalenyl)-ethanone	HMDB
1-(Naphthyl)ethan-1-one	HMDB
1-Naphthalen-2-yl-ethanone	HMDB
2'-Acetonaphthone	HMDB
2-ACETYL naphthalene	HMDB
2-Acetylnaphthalene	HMDB
Acetonaphthone	HMDB
beta -Acetonaphthalene	HMDB
beta -Acetonaphthone	HMDB
beta -Acetylnaphthalene	HMDB
beta -Methyl naphthyl ketone	HMDB
beta -Naphthyl methyl ketone	HMDB
beta-Acetylnaphthalene	HMDB
beta-Naphthyl methyl ketone	HMDB
Cetone D	HMDB
Ketone, methyl 2-naphthyl	HMDB
Methyl beta -naphthyl ketone	HMDB
Oranger crystals	HMDB
Oranger cyrstals	HMDB
Methyl beta-naphthyl ketone	ChEBI

Chemical Formula

C₁₂H₁₀O

Average Molecular Mass

170.207 g/mol

Monoisotopic Mass

170.073 g/mol

CAS Registry Number

93-08-3

IUPAC Name

1-(naphthalen-2-yl)ethan-1-one

Traditional Name

2-acetonaphthone

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

belongs to the class of organic compounds known as naphthalenes. Naphthalenes 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

Substituents

Naphthalene
Acetophenone
Aryl alkyl ketone
Aryl ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

naphthyl ketone (CHEBI:52364 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	56 °C
Boiling Point	Not Available
Solubility	0.272 mg/mL at 25 °C

Predicted Properties

Property	Value	Source
Water Solubility	0.037 g/L	ALOGPS
logP	3.01	ALOGPS
logP	2.52	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	16.02	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	52.91 m³·mol⁻¹	ChemAxon
Polarizability	18.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004j-2900000000-78879a4ce433795813fc	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0adi-2900000000-c2013c45db067d46a2ed	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004j-2900000000-78879a4ce433795813fc	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0adi-2900000000-c2013c45db067d46a2ed	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adl-1900000000-3eafe569189ecfbc6e7d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-00kf-9600000000-6bdabf5fa4f9b4d076d0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-00kf-9700000000-6e22867439b22f4327de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-00kf-9500000000-f6d4cbb6fefb881a66df	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-00kf-9500000000-e5dc26981f714fcb6c25	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0006-9200000000-e74e7ad70d8227b5a7e9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0006-9300000000-3340244905b57314f9d9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00kf-9700000000-b3922b4dc8d855e0b154	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00kf-9500000000-c7fc2949645177bce57a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-dca72e522419f891fcf0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-e7f37bc24a15382b9ebc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfr-0900000000-3d28378b50c011a342a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-bb4516d737868493f9bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-c89552c7b4278a1bb06b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-0900000000-ef395d3b232fc4d8c8a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-3705aa2336edcd5aeecd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-2900000000-f9c31d5b84d5004e975d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-1900000000-82a5a36e9bebb5e20fbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-22891996939870fec0cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00or-0900000000-4a192207373bfa0b494c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gb9-0900000000-7c4847b7178c395762de	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-056r-2900000000-7481bc61b4ffd53abc4c	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0032412

FooDB ID

FDB009850

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

6855

ChEBI ID

52364

PubChem Compound ID

7122

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22040063

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23284438

3. EAFUS: Everything Added to Food in the United States.

Methyl beta-naphthyl ketone (CHEM003890)

Structure for CHEM003890: Methyl beta-naphthyl ketone