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Showing Compound (Z)-4-Heptenal (FDB008061)

Record Information
Version1.0
Creation date2010-04-08 22:07:54 UTC
Update date2019-11-26 03:02:01 UTC
Primary IDFDB008061
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(Z)-4-Heptenal
Description(Z)-4-Heptenal 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 (Z)-4-Heptenal is a biscuit, creamy, and dairy tasting compound (Z)-4-Heptenal has been detected, but not quantified in, milk and milk products. This could make (Z)-4-heptenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-4-Heptenal.
CAS Number6728-31-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
( Z)-Hept-4-enalHMDB
(4Z)-4-HeptenalHMDB
(Z)-4-Hepten-1-alHMDB
4-(Z)-HeptenalHMDB
4-HeptenalHMDB
cis-4-Hepten-1-alHMDB
cis-4-HeptenalHMDB
FEMA 3289HMDB
Hept-4(Z)-enalHMDB
Hept-cis-4-enalHMDB
( Z)-hept-4-enalbiospider
(Z)-4-heptenalbiospider
4-(Z)-heptenalbiospider
hept-cis-4-enalbiospider
Predicted Properties
PropertyValueSource
Water Solubility1.31 g/LALOGPS
logP2.09ALOGPS
logP1.73ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)15.72ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.87 m³·mol⁻¹ChemAxon
Polarizability13.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H12O
IUPAC name(4Z)-hept-4-enal
InChI IdentifierInChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-
InChI KeyVVGOCOMZRGWHPI-ARJAWSKDSA-N
Isomeric SMILESCC\C=C/CCC=O
Average Molecular Weight112.1696
Monoisotopic Molecular Weight112.088815006
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.95%; H 10.78%; O 14.26%DFC
Melting PointNot Available
Boiling PointBp12 42-44°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 1.4343DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS(Z)-4-Heptenal, non-derivatized, GC-MS Spectrumsplash10-069u-9000000000-a21983533c6d768fcdebSpectrum
GC-MS(Z)-4-Heptenal, non-derivatized, GC-MS Spectrumsplash10-069u-9000000000-a21983533c6d768fcdebSpectrum
Predicted GC-MS(Z)-4-Heptenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-016u-9000000000-5d76234766167595db2bSpectrum
Predicted GC-MS(Z)-4-Heptenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5900000000-c4fc4e1ca062617471882016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-9300000000-617654f99de1be24ae182016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-82a9a5287591d3b029592016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-5cc68332e2c5838036ac2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4900000000-98926724feb85d968be92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-309b2b36e20f6efa162c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-067j-9000000000-74f7e39be12fe64dd9e92021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-9000000000-6d554f02ccd1f3aa350c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9000000000-37fd3c1dc45c345e1a052021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-6e2ef191e20e94bd344c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9300000000-abb6df9eba9b1698307b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbc-9000000000-1969e278506ca228958c2021-09-25View Spectrum
NMRNot Available
ChemSpider ID4515279
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5362814
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31483
CRC / DFC (Dictionary of Food Compounds) IDDBM46-L:DBM50-I
EAFUS ID671
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID6728-31-0
GoodScent IDrw1027821
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
biscuit
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
cream
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dairy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
milky
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
creamy
  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