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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:19 UTC
Update Date2022-03-07 02:53:29 UTC
HMDB IDHMDB0032860
Secondary Accession Numbers
  • HMDB32860
Metabolite Identification
Common Name1-Methylnaphthalene
Description1-Methylnaphthalene 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 a camphor, chemical, and medicinal tasting compound. 1-Methylnaphthalene is found, on average, in the highest concentration within black walnuts (Juglans nigra). 1-Methylnaphthalene has also been detected, but not quantified in, asian pears (Pyrus pyrifolia) and corns (Zea mays). This could make 1-methylnaphthalene a potential biomarker for the consumption of these foods. 1-Methylnaphthalene is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 1-Methylnaphthalene.
Structure
Thumb
Synonyms
ValueSource
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
Chemical FormulaC11H10
Average Molecular Weight142.1971
Monoisotopic Molecular Weight142.07825032
IUPAC Name1-methylnaphthalene
Traditional Name1-methylnaphthalene
CAS Registry Number90-12-0
SMILES
CC1=CC=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
InChI KeyQPUYECUOLPXSFR-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
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-22 °CNot Available
Boiling Point241.00 to 245.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.026 mg/mL at 25 °CNot Available
LogP3.87Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available125.203http://allccs.zhulab.cn/database/detail?ID=AllCCS00002019
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB010838
KNApSAcK IDC00050647
Chemspider ID6736
KEGG Compound IDC14082
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Methylnaphthalene
METLIN IDNot Available
PubChem Compound7002
PDB IDNot Available
ChEBI ID50717
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008021
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References