Record Information
Version1.0
Creation date2010-04-08 22:12:45 UTC
Update date2015-07-20 23:34:26 UTC
Primary IDFDB016965
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAcetaldehyde butyl phenethyl acetal
DescriptionAcetaldehyde butyl phenethyl acetal 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. Acetaldehyde butyl phenethyl acetal is a green, leafy, and vegetable tasting compound. Based on a literature review very few articles have been published on Acetaldehyde butyl phenethyl acetal.
CAS Number64577-91-9
Structure
Thumb
Synonyms
SynonymSource
(2-(1-Butoxyethoxy)ethyl)-benzeneHMDB
(2-(1-Butoxyethoxy)ethyl)benzeneHMDB
2-Butoxy-2-phenylethoxyethaneHMDB
Acetaldehyde, butyl phenylethyl acetalHMDB
FEMA 3125HMDB
[2-(1-Butoxyethoxy)ethyl]benzene, 9ciHMDB
[2-(1-Butoxyethoxy)ethyl]benzene, 9CIdb_source
Benzene, (2-(1-butoxyethoxy)ethyl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP3.42ALOGPS
logP3.75ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity66.95 m³·mol⁻¹ChemAxon
Polarizability27.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H22O2
IUPAC name[2-(1-butoxyethoxy)ethyl]benzene
InChI IdentifierInChI=1S/C14H22O2/c1-3-4-11-15-13(2)16-12-10-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3
InChI KeyJBEADRDKGADTFN-UHFFFAOYSA-N
Isomeric SMILESCCCCOC(C)OCCC1=CC=CC=C1
Average Molecular Weight222.3233
Monoisotopic Molecular Weight222.161979948
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

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 75.63%; H 9.97%; O 14.39%DFC
Melting PointNot Available
Boiling PointNot Available
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-MSAcetaldehyde butyl phenethyl acetal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052g-9600000000-703686d4169b5b403800Spectrum
Predicted GC-MSAcetaldehyde butyl phenethyl acetal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSAcetaldehyde butyl phenethyl acetal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-5970000000-f1255de9d8c9cde7fa10Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-8900000000-054f447fec9436a2deacSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9300000000-59cef092ad25465f37e2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dj-7980000000-6a91075f2dbcb0155dbbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-8910000000-06f973b1c242fa946052Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06xx-9200000000-5e8d18c9d9cd04641e4eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5910000000-609600b6b66aeaa2a306Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9400000000-15a22f5d4cc359212160Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-6900000000-378a09dc822f0d807c99Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05fu-9850000000-018d3b48b88c7391e292Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9200000000-235ffd686850a4b1538dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06r6-9000000000-622486c671c2eff4d860Spectrum
NMRNot Available
ChemSpider ID56606
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62876
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37820
CRC / DFC (Dictionary of Food Compounds) IDKVP14-Y:KVP14-Y
EAFUS ID6
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1001221
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leafy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  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