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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:33:08 UTC
Update Date2022-03-07 03:17:37 UTC
HMDB IDHMDB0059854
Secondary Accession Numbers
  • HMDB59854
Metabolite Identification
Common Name1,7-Dimethylnaphthalene
Description1,7-Dimethylnaphthalene, also known as 1,7-DMN, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 1,7-Dimethylnaphthalene is possibly neutral. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Structure
Thumb
Synonyms
ValueSource
1,7-DMNChEBI
Chemical FormulaC12H12
Average Molecular Weight156.2237
Monoisotopic Molecular Weight156.093900384
IUPAC Name1,7-dimethylnaphthalene
Traditional Name1,7-dimethylnaphthalene
CAS Registry NumberNot Available
SMILES
[H]C1=C([H])C(=C2C([H])=C(C([H])=C([H])C2=C1[H])C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3
InChI KeySPUWFVKLHHEKGV-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 effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Breath
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not SpecifiedAsthma details
Associated Disorders and Diseases
Disease References
Asthma
  1. Gahleitner F, Guallar-Hoyas C, Beardsmore CS, Pandya HC, Thomas CP: Metabolomics pilot study to identify volatile organic compound markers of childhood asthma in exhaled breath. Bioanalysis. 2013 Sep;5(18):2239-47. doi: 10.4155/bio.13.184. [PubMed:24053239 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11326
PDB IDNot Available
ChEBI ID48612
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available