Record Information
Version1.0
Creation date2010-04-08 22:12:41 UTC
Update date2015-07-20 23:33:15 UTC
Primary IDFDB016840
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name[2,2-bis(2-methylpropoxy)ethyl]benzene
Description[2,2-Bis(2-methylpropoxy)ethyl]benzene 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. [2,2-Bis(2-methylpropoxy)ethyl]benzene is a sweet, almond, and cortex tasting compound. Based on a literature review very few articles have been published on [2,2-Bis(2-methylpropoxy)ethyl]benzene.
CAS Number68345-22-2
Structure
Thumb
Synonyms
SynonymSource
(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
[2,2-Bis(2-methylpropoxy)ethyl]benzene, 9CIdb_source
Benzene, (2,2-bis(2-methylpropoxy)ethyl)-biospider
Phenylacetaldehyde dIIsobutyl acetalbiospider
Phenylacetaldehyde, dIIsobutyl acetalbiospider
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H26O2
IUPAC name[2,2-bis(2-methylpropoxy)ethyl]benzene
InChI IdentifierInChI=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
Isomeric SMILESCC(C)COC(CC1=CC=CC=C1)OCC(C)C
Average Molecular Weight250.3764
Monoisotopic Molecular Weight250.193280076
Classification
Description 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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.75%; H 10.47%; O 12.78%DFC
Melting PointNot Available
Boiling PointBp 240°DFC
Experimental Water SolubilityNot Available
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS[2,2-bis(2-methylpropoxy)ethyl]benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9200000000-11b2408fce8d99a55fe5Spectrum
Predicted GC-MS[2,2-bis(2-methylpropoxy)ethyl]benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS[2,2-bis(2-methylpropoxy)ethyl]benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-9160000000-6c48a0323c29b88be2572016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-f2d7312f534e836fe85a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-52f25aa1659b592d05792016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-2290000000-3f119948f012b004c35e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05dm-5920000000-5700a0a9efb9ffa65ecd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0103-9500000000-c3b280600dac4713aaef2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2690000000-2bba804f61eb20cceddc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9310000000-255450778d05eb217fe32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9400000000-bb4140f2a764e83931e82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-2960000000-39b496e9964d1153beac2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9820000000-a7e62125c0200672bcfc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-1c9242caa4dc929321fb2021-09-22View Spectrum
NMRNot Available
ChemSpider ID64617
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID71544
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37712
CRC / DFC (Dictionary of Food Compounds) IDHFG98-S:KTL98-S
EAFUS ID2988
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1004491
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.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
almond
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cortex
  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