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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:12 UTC
Update Date2023-02-21 17:21:41 UTC
HMDB IDHMDB0032158
Secondary Accession Numbers
  • HMDB32158
Metabolite Identification
Common Name(+/-)-1-Acetoxy-1-ethoxyethane
Description(+/-)-1-Acetoxy-1-ethoxyethane, also known as 1-ethoxyethyl acetate, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on (+/-)-1-Acetoxy-1-ethoxyethane.
Structure
Data?1677000101
Synonyms
ValueSource
1-Ethoxyethyl acetateHMDB
1-Ethoxyethyl acetic acidHMDB
Chemical FormulaC6H12O3
Average Molecular Weight132.1577
Monoisotopic Molecular Weight132.07864425
IUPAC Name1-ethoxyethyl acetate
Traditional Name1-ethoxyethyl acetate
CAS Registry Number1608-72-6
SMILES
CCOC(C)OC(C)=O
InChI Identifier
InChI=1S/C6H12O3/c1-4-8-6(3)9-5(2)7/h6H,4H2,1-3H3
InChI KeyFAIARWOGQAQTPS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point136.00 to 138.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility32660 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.890 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility41.4 g/LALOGPS
logP1.01ALOGPS
logP0.57ChemAxon
logS-0.5ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity32.86 m³·mol⁻¹ChemAxon
Polarizability14.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.131661259
DarkChem[M-H]-125.36531661259
DeepCCS[M+H]+134.02130932474
DeepCCS[M-H]-131.46530932474
DeepCCS[M-2H]-167.91330932474
DeepCCS[M+Na]+142.68330932474
AllCCS[M+H]+132.232859911
AllCCS[M+H-H2O]+128.132859911
AllCCS[M+NH4]+135.932859911
AllCCS[M+Na]+137.032859911
AllCCS[M-H]-130.432859911
AllCCS[M+Na-2H]-133.432859911
AllCCS[M+HCOO]-136.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+/-)-1-Acetoxy-1-ethoxyethaneCCOC(C)OC(C)=O1123.2Standard polar33892256
(+/-)-1-Acetoxy-1-ethoxyethaneCCOC(C)OC(C)=O808.1Standard non polar33892256
(+/-)-1-Acetoxy-1-ethoxyethaneCCOC(C)OC(C)=O840.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ba-9000000000-8ad0fad1eed01edb740d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 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 - (+/-)-1-Acetoxy-1-ethoxyethane 10V, Positive-QTOFsplash10-01wf-9200000000-e5dbde423e2df19289712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 20V, Positive-QTOFsplash10-03k9-9100000000-246f7e37bc729e5412462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 40V, Positive-QTOFsplash10-01vp-9000000000-761c51bef3a5fc413e192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 10V, Negative-QTOFsplash10-008c-9300000000-63980b99e3ddafab6e7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 20V, Negative-QTOFsplash10-0acc-9300000000-fc301a08a30774bdcc8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 40V, Negative-QTOFsplash10-0006-9000000000-875fc9dd9c19f5d65eac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 10V, Positive-QTOFsplash10-006w-9000000000-ce5a036d521903a117de2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 20V, Positive-QTOFsplash10-0007-9000000000-e80e64cf28c9fd8179792021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 40V, Positive-QTOFsplash10-0002-9000000000-ef1549e34701e03325092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 10V, Negative-QTOFsplash10-0a4l-9000000000-486fb4c29ac6fcaee5fe2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 40V, Negative-QTOFsplash10-0a4i-9000000000-ec3571c239d0c5c379212021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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
  • Cytoplasm
  • Extracellular
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 IDFDB008889
KNApSAcK IDNot Available
Chemspider ID88368
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound97895
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1590271
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .