Survey with prize
Record Information
Version1.0
Creation date2010-04-08 22:14:20 UTC
Update date2015-07-21 06:35:40 UTC
Primary IDFDB019418
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(Z)-5-Octenal
Description(Z)-5-Octenal, also known as cis-5-octenal or fema 3749, 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 lipid molecule (Z)-5-Octenal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (Z)-5-Octenal is a fruity tasting compound.
CAS Number41547-22-2
Structure
Thumb
Synonyms
SynonymSource
(5Z)-5-OctenalHMDB
cis-5-OctenalHMDB
FEMA 3749HMDB
5-Octenal, (5Z)-biospider
5-Octenal, (Z)-biospider
5-Octenal, cis-biospider
Predicted 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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H14O
IUPAC name(5E)-oct-5-enal
InChI IdentifierInChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h3-4,8H,2,5-7H2,1H3/b4-3+
InChI KeyZUSUVEKHEZURSD-ONEGZZNKSA-N
Isomeric SMILESCC\C=C\CCCC=O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
Classification
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
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 76.14%; H 11.18%; O 12.68%DFC
Melting PointNot Available
Boiling PointBp12 57-62°DFC
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 Indexn20D 1.4360DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-067l-9000000000-38e7822c5e237287161eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-8dfe5f6be82d2c4b81a9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056u-9600000000-ab9a9fc42f8cfeb2f9a1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-be11914c2878d00a69c2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-47beaa1db01832885df6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3900000000-7b953c67b1c99d71cfedJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-4ad47d1773e9ee4fdf98JSpectraViewer
ChemSpider ID4446448
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5283327
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39770
CRC / DFC (Dictionary of Food Compounds) IDLXT17-U:LXT19-W
EAFUS ID2762
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1038051
SuperScent IDNot Available
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
fruity
  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