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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:20:25 UTC
Update Date2019-07-23 06:30:40 UTC
HMDB IDHMDB0039803
Secondary Accession Numbers
  • HMDB39803
Metabolite Identification
Common Name4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone
Description4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone, also known as fema 3715, belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863440
Synonyms
ValueSource
4,4a,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenoneGenerator
4,4Α,5,6-tetrahydro-7-methyl-2(3H)-naphthalenoneGenerator
FEMA 3715HMDB
Chemical FormulaC11H14O
Average Molecular Weight162.2283
Monoisotopic Molecular Weight162.10446507
IUPAC Name7-methyl-2,3,4,4a,5,6-hexahydronaphthalen-2-one
Traditional Name7-methyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
CAS Registry Number34545-88-5
SMILES
CC1=CC2=CC(=O)CCC2CC1
InChI Identifier
InChI=1S/C11H14O/c1-8-2-3-9-4-5-11(12)7-10(9)6-8/h6-7,9H,2-5H2,1H3
InChI KeyNGSXTBFUMNXJDK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclohexenones
Alternative Parents
Substituents
  • Cyclohexenone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.01 g/LALOGPS
logP2.01ALOGPS
logP2.32ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)19.54ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.97 m³·mol⁻¹ChemAxon
Polarizability18.91 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5d-2900000000-7e5f7fce4b4d54ca3284Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-105865e4ccee242a41c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3900000000-14b87620b688981b0a7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9200000000-658c680137561ee63467Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-3bd913124c1ba0782750Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-a7c577a0b1c2cc42e875Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02am-2900000000-f819c12f7c058cba9222Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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 IDFDB019474
KNApSAcK IDNot Available
Chemspider ID55795
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61935
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .