Record Information
Version1.0
Creation date2010-04-08 22:09:19 UTC
Update date2019-11-26 03:04:11 UTC
Primary IDFDB010838
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Methylnaphthalene
Description1-Methylnaphthalene, also known as fema 3193, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 1-Methylnaphthalene is possibly neutral. 1-Methylnaphthalene is a camphor, chemical, and medicinal tasting compound. 1-Methylnaphthalene is found, on average, in the highest concentration within black walnuts. 1-Methylnaphthalene has also been detected, but not quantified in, asian pears and corns. This could make 1-methylnaphthalene a potential biomarker for the consumption of these foods. 1-Methylnaphthalene is a potentially toxic compound.
CAS Number90-12-0
Structure
Thumb
Synonyms
SynonymSource
alpha-MethylnaphthaleneChEBI
a-MethylnaphthaleneGenerator
Α-methylnaphthaleneGenerator
1-Methyl naphthaleneHMDB
1-Methyl-naphthaleneHMDB
alpha-Methyl naphthalenesHMDB
alpha-Methyl-naphthaleneHMDB
FEMA 3193HMDB
Methyl naphthaleneHMDB
Methyl-1-naphthaleneHMDB
Methyl-naphthaleneHMDB
Naphthalene, methyl-, homopolymerHMDB
PolymethylnaphthaleneHMDB
α-methylnaphthalenebiospider
Alpha-methyl naphthalenesbiospider
Alpha-methylnaphthalenebiospider
Naphthalene, 1-methyl-biospider
Naphthalene, alpha-methyl-biospider
Naphthalene, methyl-biospider
α-methylnaphthaleneGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP3.84ALOGPS
logP3.48ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.55 m³·mol⁻¹ChemAxon
Polarizability16.61 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H10
IUPAC name1-methylnaphthalene
InChI IdentifierInChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
InChI KeyQPUYECUOLPXSFR-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=CC2=CC=CC=C12
Average Molecular Weight142.1971
Monoisotopic Molecular Weight142.07825032
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
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Indirect biological role:

Environmental role:

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 92.91%; H 7.09%DFC
Melting PointFp -22°DFC
Boiling PointBp12 110°DFC
Experimental Water Solubility0.0258 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP3.87HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 1.02DFC
Refractive Indexn20D 1.6174DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0006-2900000000-53cda581a6605326e48cSpectrum
GC-MS1-Methylnaphthalene, non-derivatized, GC-MS Spectrumsplash10-0006-5900000000-1053593aad42a77aa98bSpectrum
GC-MS1-Methylnaphthalene, non-derivatized, GC-MS Spectrumsplash10-0006-2900000000-56264ce7fb87f61d59e3Spectrum
GC-MS1-Methylnaphthalene, non-derivatized, GC-MS Spectrumsplash10-0006-3900000000-466eebbbc710f9d74e3bSpectrum
GC-MS1-Methylnaphthalene, non-derivatized, GC-MS Spectrumsplash10-0006-3900000000-5b7a1e8903022a3f5a57Spectrum
GC-MS1-Methylnaphthalene, non-derivatized, GC-MS Spectrumsplash10-0006-0900000000-e017871c9adc6ee00fb9Spectrum
GC-MS1-Methylnaphthalene, non-derivatized, GC-MS Spectrumsplash10-0006-0900000000-e2ebef06c838787a1720Spectrum
GC-MS1-Methylnaphthalene, non-derivatized, GC-MS Spectrumsplash10-0006-5900000000-1053593aad42a77aa98bSpectrum
GC-MS1-Methylnaphthalene, non-derivatized, GC-MS Spectrumsplash10-0006-2900000000-56264ce7fb87f61d59e3Spectrum
GC-MS1-Methylnaphthalene, non-derivatized, GC-MS Spectrumsplash10-0006-3900000000-466eebbbc710f9d74e3bSpectrum
GC-MS1-Methylnaphthalene, non-derivatized, GC-MS Spectrumsplash10-0006-3900000000-5b7a1e8903022a3f5a57Spectrum
GC-MS1-Methylnaphthalene, non-derivatized, GC-MS Spectrumsplash10-0006-0900000000-e017871c9adc6ee00fb9Spectrum
GC-MS1-Methylnaphthalene, non-derivatized, GC-MS Spectrumsplash10-0006-0900000000-e2ebef06c838787a1720Spectrum
Predicted GC-MS1-Methylnaphthalene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-0900000000-0da70ea2233c3affb638Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-9a9a9f94bee2dbaba3c0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-5692907557a9baf3d257Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-3900000000-7eef39e40fe85545ba50Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-4b4ea885969f2a72f1b7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-4b4ea885969f2a72f1b7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-e204af06be24fa547ed9Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider ID6736
ChEMBL IDCHEMBL383808
KEGG Compound IDC14082
Pubchem Compound ID7002
Pubchem Substance IDNot Available
ChEBI ID50717
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32860
CRC / DFC (Dictionary of Food Compounds) IDFPL81-D:FPL81-D
EAFUS ID2411
Dr. Duke ID1-METHYLNAPHTHALENE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1008021
SuperScent IDNot Available
Wikipedia ID1-Methylnaphthalene
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
naphthyl
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chemical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
medicinal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
camphor
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).