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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:01:14 UTC
Update Date2019-07-23 06:17:41 UTC
HMDB IDHMDB0035076
Secondary Accession Numbers
  • HMDB35076
Metabolite Identification
Common Name2-(2-Methylpropoxy)naphthalene
Description2-(2-Methylpropoxy)naphthalene is a flavouring ingredien
Structure
Data?1563862661
Synonyms
ValueSource
2-(2-Methylpropoxy)-naphthaleneHMDB
2-Isobutoxy-naphthaleneHMDB
2-IsobutoxynaphthaleneHMDB
2-Naphthyl isobutyl etherHMDB
beta-Naphthol isobutyl etherHMDB
beta-Naphthyl isobutyl etherHMDB
Ether, isobutyl(2-naphthyl)HMDB
FEMA 3719HMDB
FragarolHMDB
FragaroleHMDB
Isobutyl 2-naphthyl etherHMDB
Isobutyl beta-naphthyl etherHMDB
Naphthalene, 2-isobutoxy- (7ci,8ci)HMDB
Nerolin fragarolHMDB
Chemical FormulaC14H16O
Average Molecular Weight200.2762
Monoisotopic Molecular Weight200.120115134
IUPAC Name2-(2-methylpropoxy)naphthalene
Traditional Name2-(2-methylpropoxy)naphthalene
CAS Registry Number2173-57-1
SMILES
CC(C)COC1=CC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C14H16O/c1-11(2)10-15-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,10H2,1-2H3
InChI KeyXOHIHZHSDMWWMS-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as naphthalenes. These 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
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point33 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0012 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.002 g/LALOGPS
logP4.65ALOGPS
logP4.05ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.72 m³·mol⁻¹ChemAxon
Polarizability23.82 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-1910000000-3a6831e046b99bc03c76JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-1910000000-3a6831e046b99bc03c76JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-5900000000-8f12d624724e3d8696adJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3090000000-2e466dd331803113ab48JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-9370000000-d2e159cd88f94f54d151JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9200000000-ccd475f7e1604d06fb88JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-d99fa25664cbd0762f8bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-0900000000-c03663cf8ccb2845402eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-b5ebca08d29d1755105aJSpectraViewer | MoNA
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
FoodDB IDFDB013700
KNApSAcK IDNot Available
Chemspider ID15722
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16582
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .