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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:58:16 UTC
Update Date2019-01-11 19:54:08 UTC
HMDB IDHMDB0037712
Secondary Accession Numbers
  • HMDB37712
Metabolite Identification
Common Name[2,2-Bis(2-methylpropoxy)ethyl]benzene
Description[2,2-bis(2-methylpropoxy)ethyl]benzene is a flavouring ingredient.
Structure
Data?1547236448
Synonyms
ValueSource
(2,2-Bis(2-methylpropoxy)ethyl)-benzeneHMDB
(2,2-Bis(2-methylpropoxy)ethyl)benzeneHMDB
1,1-Diisobutoxy-2-phenylethaneHMDB
FEMA 3384HMDB
Phenylacetaldehyde diisobutyl acetalHMDB
Phenylacetaldehyde, diisobutyl acetalHMDB
[2,2-Bis(2-methylpropoxy)ethyl]benzene, 9ciHMDB
Chemical FormulaC16H26O2
Average Molecular Weight250.3764
Monoisotopic Molecular Weight250.193280076
IUPAC Name[2,2-bis(2-methylpropoxy)ethyl]benzene
Traditional Name[2,2-bis(2-methylpropoxy)ethyl]benzene
CAS Registry Number68345-22-2
SMILES
CC(C)COC(CC1=CC=CC=C1)OCC(C)C
InChI Identifier
InChI=1S/C16H26O2/c1-13(2)11-17-16(18-12-14(3)4)10-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3
InChI KeyIORFKGJOBOCHPX-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

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 Solubility0.0025 g/LALOGPS
logP4.22ALOGPS
logP4.68ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity75.76 m³·mol⁻¹ChemAxon
Polarizability30.39 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-11b2408fce8d99a55fe5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-9160000000-6c48a0323c29b88be257JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-f2d7312f534e836fe85aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-52f25aa1659b592d0579JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-2290000000-3f119948f012b004c35eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05dm-5920000000-5700a0a9efb9ffa65ecdJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0103-9500000000-c3b280600dac4713aaefJSpectraViewer | 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 IDFDB016840
KNApSAcK IDNot Available
Chemspider ID64617
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71544
PDB IDNot Available
ChEBI 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.. .