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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:52 UTC
Update Date2021-10-13 06:22:56 UTC
HMDB IDHMDB0032274
Secondary Accession Numbers
  • HMDB32274
Metabolite Identification
Common Name(+/-)-4-Ethyloctanal
Description(+/-)-4-Ethyloctanal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Based on a literature review very few articles have been published on (+/-)-4-Ethyloctanal.
Structure
Data?1563862241
SynonymsNot Available
Chemical FormulaC10H20O
Average Molecular Weight156.2652
Monoisotopic Molecular Weight156.151415262
IUPAC Name4-ethyloctanal
Traditional Name4-ethyloctanal
CAS Registry Number58475-04-0
SMILES
CCCCC(CC)CCC=O
InChI Identifier
InChI=1S/C10H20O/c1-3-5-7-10(4-2)8-6-9-11/h9-10H,3-8H2,1-2H3
InChI KeyOWCKBMRUMZFWED-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point201.00 to 203.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility50.29 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.815 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP10(4.34) g/LALOGPS
logP10(3.27) g/LChemAxon
logS10(-4.1) g/LALOGPS
pKa (Strongest Acidic)15.37ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity48.5 m³·mol⁻¹ChemAxon
Polarizability20.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.85131661259
DarkChem[M-H]-134.73431661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-4-Ethyloctanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-052b-9300000000-fec6279b9c30be81fc522017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-4-Ethyloctanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-4-Ethyloctanal 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 - (+/-)-4-Ethyloctanal 10V, Positive-QTOFsplash10-0a4i-1900000000-cce68876e5077c3a13bd2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Ethyloctanal 20V, Positive-QTOFsplash10-0a4i-7900000000-5d54bb95f515c18da9832016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Ethyloctanal 40V, Positive-QTOFsplash10-052f-9000000000-8d9bf52d9a76493dfff02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Ethyloctanal 10V, Negative-QTOFsplash10-0a4i-0900000000-bfc652ee9e1d9f98b84f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Ethyloctanal 20V, Negative-QTOFsplash10-0a4i-1900000000-617889b693fd8a87f75f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Ethyloctanal 40V, Negative-QTOFsplash10-0006-9100000000-e6b58c53b04c6a4c42d62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Ethyloctanal 10V, Positive-QTOFsplash10-0a4i-9000000000-7d5d850ff389de6978042021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Ethyloctanal 20V, Positive-QTOFsplash10-0a4l-9000000000-d94b86e7f501ebca03a12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Ethyloctanal 40V, Positive-QTOFsplash10-052f-9000000000-cb57da0693c3bcb76a492021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Ethyloctanal 10V, Negative-QTOFsplash10-0a4i-0900000000-71af0269bcd5930999b72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Ethyloctanal 20V, Negative-QTOFsplash10-08fr-2900000000-0e7862ba4faa460bc7ab2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Ethyloctanal 40V, Negative-QTOFsplash10-006y-9300000000-4fb0725e4dcc030821012021-09-24Wishart 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 IDFDB009403
KNApSAcK IDNot Available
Chemspider ID10670830
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21918450
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1590711
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .