Canmetcon
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
DescriptionFlavouring ingredient
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-11b2408fce8d99a55fe5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-9160000000-6c48a0323c29b88be257View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-f2d7312f534e836fe85aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-52f25aa1659b592d0579View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-2290000000-3f119948f012b004c35eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05dm-5920000000-5700a0a9efb9ffa65ecdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0103-9500000000-c3b280600dac4713aaefView in MoNA
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
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