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Showing Compound Acetal R (FDB015772)

Record Information
Version1.0
Creation date2010-04-08 22:12:02 UTC
Update date2018-05-29 01:21:53 UTC
Primary IDFDB015772
Secondary Accession Numbers
  • FDB015794
Chemical Information
FooDB NameAcetal R
DescriptionAcetal R 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. Acetal R is a green, herbal, and hyacinth tasting compound. Based on a literature review very few articles have been published on Acetal R.
CAS Number7493-57-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(2-(1-Propoxyethoxy)ethyl)-benzeneHMDB
(2-(1-Propoxyethoxy)ethyl)benzeneHMDB
1-Phenethoxy-1-propoxyethaneHMDB
Acetaldehyde phenethyl propyl acetalHMDB
Acetaldehyde phenylethyl propyl acetalHMDB
Acetaldehyde propyl phenylethyl acetalHMDB
Acetaldehyde, phenethyl propyl acetalHMDB
FEMA 2004HMDB
HydroxyacetaldehydeHMDB
PepitalHMDB
Propyl phenethyl acetalHMDB
[2-(1-Propoxyethoxy)ethyl]-benzeneHMDB
[2-(1-Propoxyethoxy)ethyl]benzene, 9ciHMDB
[2-(1-Propoxyethoxy)ethyl]benzene, 9CIdb_source
Benzene, (2-(1-propoxyethoxy)ethyl)-biospider
Benzene, [2-(1-propoxyethoxy)ethyl]-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.032 g/LALOGPS
logP3.03ALOGPS
logP3.31ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity62.35 m³·mol⁻¹ChemAxon
Polarizability24.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H20O2
IUPAC name[2-(1-propoxyethoxy)ethyl]benzene
InChI IdentifierInChI=1S/C13H20O2/c1-3-10-14-12(2)15-11-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3
InChI KeyFMYCPRQGKSONCP-UHFFFAOYSA-N
Isomeric SMILESCCCOC(C)OCCC1=CC=CC=C1
Average Molecular Weight208.2967
Monoisotopic Molecular Weight208.146329884
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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.96%; H 9.68%; O 15.36%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-MSAcetal R, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0007-9400000000-12a21730c443450355e7Spectrum
Predicted GC-MSAcetal R, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9780000000-90e2427badfd0d4a6a1b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9700000000-12ce9db4eb9c40859adb2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9300000000-4f40199374fd255546332016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-7980000000-f185ba913478ebe0e2172016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pvl-8910000000-5afb8fa1a858ca15b4a32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-27dcc234c2c2c58632e52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9360000000-a3f81843cf32281c01c02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9300000000-49ec0b90736c4fbd49c92021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-483ce2ecaff8bd629b372021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5900000000-92bedc59952a51ac0ab22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9400000000-91201dd0442b1f6eeee02021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-9600000000-55fc551e0b6b048526042021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61403
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDKHN57-J:KHN57-J
EAFUS ID15
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1018151
SuperScent ID61403
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
leafy
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. 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.
reseda
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hyacinth
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  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