Record Information
Version1.0
Creation date2010-04-08 22:10:51 UTC
Update date2015-07-20 23:01:35 UTC
Primary IDFDB013700
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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 an extremely weak basic (essentially neutral) compound (based on its pKa). 2-(2-Methylpropoxy)naphthalene is a sweet, blossom, and fruity tasting compound.
CAS Number2173-57-1
Structure
Thumb
Synonyms
SynonymSource
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
2-(2-Methylpropoxy)naphthalenedb_source
2-naphthyl Isobutyl Etherbiospider
Beta-naphthol isobutyl etherbiospider
Beta-naphthyl isobutyl etherbiospider
Naphthalene, 2-(2-methylpropoxy)-biospider
Naphthalene, 2-isobutoxy-biospider
Naphthalene, 2-isobutoxy- (7CI,8CI)biospider
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
Chemical FormulaC14H16O
IUPAC name2-(2-methylpropoxy)naphthalene
InChI IdentifierInChI=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
Isomeric SMILESCC(C)COC1=CC2=CC=CC=C2C=C1
Average Molecular Weight200.2762
Monoisotopic Molecular Weight200.120115134
Classification
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
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 83.96%; H 8.05%; O 7.99%DFC
Melting PointMp 33°DFC
Boiling PointBp 307°DFC
Experimental Water Solubility0.00123 mg/mLCHEMICALS INSPECTION AND TESTING INSTITU (1992)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-1910000000-3a6831e046b99bc03c76View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-1910000000-3a6831e046b99bc03c76View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-5900000000-8f12d624724e3d8696adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3090000000-2e466dd331803113ab48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-9370000000-d2e159cd88f94f54d151View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9200000000-ccd475f7e1604d06fb88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-d99fa25664cbd0762f8bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-0900000000-c03663cf8ccb2845402eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-b5ebca08d29d1755105aView in MoNA
ChemSpider ID15722
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID16582
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35076
CRC / DFC (Dictionary of Food Compounds) IDBLN50-J:JFZ96-D
EAFUS ID2639
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1020171
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
naphthyl
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
strawberry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orange
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
blossom
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference