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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:18:36 UTC
Update Date2023-02-21 17:27:07 UTC
HMDB IDHMDB0039770
Secondary Accession Numbers
  • HMDB39770
Metabolite Identification
Common Name(Z)-5-Octenal
Description(Z)-5-Octenal 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. Thus, (Z)-5-octenal is considered to be a fatty aldehyde (Z)-5-Octenal is a fruity tasting compound. Based on a literature review very few articles have been published on (Z)-5-Octenal.
Structure
Data?1677000427
Synonyms
ValueSource
(5Z)-5-OctenalHMDB
cis-5-OctenalHMDB
FEMA 3749HMDB
Chemical FormulaC8H14O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
IUPAC Name(5E)-oct-5-enal
Traditional Name(5E)-oct-5-enal
CAS Registry Number41547-22-2
SMILES
CC\C=C\CCCC=O
InChI Identifier
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h3-4,8H,2,5-7H2,1H3/b4-3+
InChI KeyZUSUVEKHEZURSD-ONEGZZNKSA-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 Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point62.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.634 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP2.63ALOGPS
logP2.18ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)15.29ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.47 m³·mol⁻¹ChemAxon
Polarizability15.58 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]+131.20731661259
DarkChem[M-H]-126.90731661259
DeepCCS[M+H]+132.05230932474
DeepCCS[M-H]-129.96830932474
DeepCCS[M-2H]-165.94530932474
DeepCCS[M+Na]+140.70330932474
AllCCS[M+H]+131.432859911
AllCCS[M+H-H2O]+127.232859911
AllCCS[M+NH4]+135.332859911
AllCCS[M+Na]+136.532859911
AllCCS[M-H]-134.732859911
AllCCS[M+Na-2H]-137.432859911
AllCCS[M+HCOO]-140.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-5-OctenalCC\C=C\CCCC=O1334.6Standard polar33892256
(Z)-5-OctenalCC\C=C\CCCC=O981.1Standard non polar33892256
(Z)-5-OctenalCC\C=C\CCCC=O1014.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(Z)-5-Octenal,1TMS,isomer #1CC/C=C/CCC=CO[Si](C)(C)C1202.5Semi standard non polar33892256
(Z)-5-Octenal,1TMS,isomer #1CC/C=C/CCC=CO[Si](C)(C)C1145.8Standard non polar33892256
(Z)-5-Octenal,1TBDMS,isomer #1CC/C=C/CCC=CO[Si](C)(C)C(C)(C)C1426.3Semi standard non polar33892256
(Z)-5-Octenal,1TBDMS,isomer #1CC/C=C/CCC=CO[Si](C)(C)C(C)(C)C1386.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-5-Octenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-067l-9000000000-38e7822c5e237287161e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-5-Octenal 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 - (Z)-5-Octenal 10V, Positive-QTOFsplash10-004i-0900000000-8dfe5f6be82d2c4b81a92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-5-Octenal 20V, Positive-QTOFsplash10-056u-9600000000-ab9a9fc42f8cfeb2f9a12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-5-Octenal 40V, Positive-QTOFsplash10-0006-9000000000-be11914c2878d00a69c22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-5-Octenal 10V, Negative-QTOFsplash10-004i-0900000000-47beaa1db01832885df62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-5-Octenal 20V, Negative-QTOFsplash10-004i-3900000000-7b953c67b1c99d71cfed2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-5-Octenal 40V, Negative-QTOFsplash10-0006-9000000000-4ad47d1773e9ee4fdf982017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-5-Octenal 10V, Negative-QTOFsplash10-004i-0900000000-b08da4d2091aa16d3bd82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-5-Octenal 20V, Negative-QTOFsplash10-0a4i-0900000000-101bfa4472036fd8d3922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-5-Octenal 40V, Negative-QTOFsplash10-0gbc-9000000000-18315b44de6ff92c4adb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-5-Octenal 10V, Positive-QTOFsplash10-0aor-9000000000-ea476927907426a333312021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-5-Octenal 20V, Positive-QTOFsplash10-0api-9000000000-fff0caba2e054a34a89e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-5-Octenal 40V, Positive-QTOFsplash10-0aou-9000000000-0690dac59998d0c0f0302021-09-22Wishart 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 IDFDB019418
KNApSAcK IDNot Available
Chemspider ID4446448
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283327
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1038051
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.. .