Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:00:02 UTC
Update Date2023-02-21 17:25:29 UTC
HMDB IDHMDB0036824
Secondary Accession Numbers
  • HMDB36824
Metabolite Identification
Common 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.
Structure
Data?1677000329
Synonyms
ValueSource
(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
Chemical FormulaC13H20O2
Average Molecular Weight208.2967
Monoisotopic Molecular Weight208.146329884
IUPAC Name[2-(1-propoxyethoxy)ethyl]benzene
Traditional Name[2-(1-propoxyethoxy)ethyl]benzene
CAS Registry Number7493-57-4
SMILES
CCCOC(C)OCCC1=CC=CC=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point79.00 to 81.00 °C. @ 0.75 mm HgThe Good Scents Company Information System
Water Solubility201 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP3.464The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.47931661259
DarkChem[M-H]-146.81231661259
DeepCCS[M+H]+150.2130932474
DeepCCS[M-H]-146.38230932474
DeepCCS[M-2H]-183.99430932474
DeepCCS[M+Na]+159.65730932474
AllCCS[M+H]+149.232859911
AllCCS[M+H-H2O]+145.332859911
AllCCS[M+NH4]+152.832859911
AllCCS[M+Na]+153.932859911
AllCCS[M-H]-154.132859911
AllCCS[M+Na-2H]-154.932859911
AllCCS[M+HCOO]-155.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Acetal RCCCOC(C)OCCC1=CC=CC=C11899.4Standard polar33892256
Acetal RCCCOC(C)OCCC1=CC=CC=C11460.2Standard non polar33892256
Acetal RCCCOC(C)OCCC1=CC=CC=C11453.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acetal R GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9400000000-12a21730c443450355e72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetal R GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetal R 10V, Positive-QTOFsplash10-0a4i-9780000000-90e2427badfd0d4a6a1b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetal R 20V, Positive-QTOFsplash10-0a4l-9700000000-12ce9db4eb9c40859adb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetal R 40V, Positive-QTOFsplash10-052f-9300000000-4f40199374fd255546332016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetal R 10V, Negative-QTOFsplash10-0a4i-7980000000-f185ba913478ebe0e2172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetal R 20V, Negative-QTOFsplash10-0pvl-8910000000-5afb8fa1a858ca15b4a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetal R 40V, Negative-QTOFsplash10-052f-9200000000-27dcc234c2c2c58632e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetal R 10V, Negative-QTOFsplash10-0a4i-9360000000-a3f81843cf32281c01c02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetal R 20V, Negative-QTOFsplash10-052f-9300000000-49ec0b90736c4fbd49c92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetal R 40V, Negative-QTOFsplash10-0a4l-9000000000-483ce2ecaff8bd629b372021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetal R 10V, Positive-QTOFsplash10-0a4i-5900000000-92bedc59952a51ac0ab22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetal R 20V, Positive-QTOFsplash10-052f-9400000000-91201dd0442b1f6eeee02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetal R 40V, Positive-QTOFsplash10-0a6u-9600000000-55fc551e0b6b048526042021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
FooDB IDFDB015772
KNApSAcK IDNot Available
Chemspider ID55332
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61403
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1018151
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.. .