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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:01:14 UTC
Update Date2023-02-21 17:24:35 UTC
HMDB IDHMDB0035076
Secondary Accession Numbers
  • HMDB35076
Metabolite Identification
Common Name2-(2-Methylpropoxy)naphthalene
Description2-(2-Methylpropoxy)naphthalene belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 2-(2-Methylpropoxy)naphthalene is a sweet, blossom, and fruity tasting compound. Based on a literature review very few articles have been published on 2-(2-Methylpropoxy)naphthalene.
Structure
Data?1677000275
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
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
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point33 °CNot Available
Boiling Point308.00 to 309.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.0012 mg/mLNot Available
LogP4.727 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.03531661259
DarkChem[M-H]-144.82631661259
DeepCCS[M+H]+146.57130932474
DeepCCS[M-H]-144.21430932474
DeepCCS[M-2H]-178.98430932474
DeepCCS[M+Na]+153.9230932474
AllCCS[M+H]+143.832859911
AllCCS[M+H-H2O]+139.732859911
AllCCS[M+NH4]+147.732859911
AllCCS[M+Na]+148.832859911
AllCCS[M-H]-150.732859911
AllCCS[M+Na-2H]-150.832859911
AllCCS[M+HCOO]-151.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(2-Methylpropoxy)naphthaleneCC(C)COC1=CC2=CC=CC=C2C=C12391.1Standard polar33892256
2-(2-Methylpropoxy)naphthaleneCC(C)COC1=CC2=CC=CC=C2C=C11660.8Standard non polar33892256
2-(2-Methylpropoxy)naphthaleneCC(C)COC1=CC2=CC=CC=C2C=C11678.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-(2-Methylpropoxy)naphthalene EI-B (Non-derivatized)splash10-0006-1910000000-3a6831e046b99bc03c762017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-(2-Methylpropoxy)naphthalene EI-B (Non-derivatized)splash10-0006-1910000000-3a6831e046b99bc03c762018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Methylpropoxy)naphthalene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-5900000000-8f12d624724e3d8696ad2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Methylpropoxy)naphthalene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Methylpropoxy)naphthalene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 10V, Positive-QTOFsplash10-0udi-3090000000-2e466dd331803113ab482016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 20V, Positive-QTOFsplash10-0zfr-9370000000-d2e159cd88f94f54d1512016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 40V, Positive-QTOFsplash10-0a4i-9200000000-ccd475f7e1604d06fb882016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 10V, Negative-QTOFsplash10-0002-0900000000-d99fa25664cbd0762f8b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 20V, Negative-QTOFsplash10-0005-0900000000-c03663cf8ccb2845402e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 40V, Negative-QTOFsplash10-0006-0900000000-b5ebca08d29d1755105a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 10V, Positive-QTOFsplash10-0f6t-0940000000-2edcabb7d586f30b5bfc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 20V, Positive-QTOFsplash10-0002-2900000000-9280b8d18e77d827eb702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 40V, Positive-QTOFsplash10-00or-1900000000-075878590bdde27750e42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 10V, Negative-QTOFsplash10-0002-0900000000-2fb9f787db46a9bc1ce82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 20V, Negative-QTOFsplash10-0006-0900000000-30f2eda2e9ea79c655632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 40V, Negative-QTOFsplash10-00kf-0900000000-8a1c4d3de4567b76e0d42021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 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
MarkerDB IDNot Available
Good Scents IDrw1020171
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.. .