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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:36 UTC
Update Date2019-07-23 06:08:52 UTC
HMDB IDHMDB0031483
Secondary Accession Numbers
  • HMDB31483
Metabolite Identification
Common Name(Z)-4-Heptenal
Description(Z)-4-Heptenal is found in milk and milk products. (Z)-4-Heptenal is a flavouring agent. (Z)-4-Heptenal is used in cream and butter flavourings. (Z)-4-Heptenal is a component of butter. (Z)-4-Heptenal is widespread trace constituent of food flavour
Structure
Data?1563862132
Synonyms
ValueSource
( 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
Chemical FormulaC7H12O
Average Molecular Weight112.1696
Monoisotopic Molecular Weight112.088815006
IUPAC Name(4Z)-hept-4-enal
Traditional Name(4Z)-hept-4-enal
CAS Registry Number6728-31-0
SMILES
CC\C=C/CCC=O
InChI Identifier
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-
InChI KeyVVGOCOMZRGWHPI-ARJAWSKDSA-N
Chemical Taxonomy
DescriptionThis compound 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 ClassOrganooxygen compounds
ClassCarbonyl compounds
Sub ClassAldehydes
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-069u-9000000000-a21983533c6d768fcdebJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-069u-9000000000-a21983533c6d768fcdebJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-016u-9000000000-5d76234766167595db2bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5900000000-c4fc4e1ca06261747188JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-9300000000-617654f99de1be24ae18JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-82a9a5287591d3b02959JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-5cc68332e2c5838036acJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4900000000-98926724feb85d968be9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-309b2b36e20f6efa162cJSpectraViewer | MoNA
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
FoodDB IDFDB008061
KNApSAcK IDNot Available
Chemspider ID4515279
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362814
PDB IDNot Available
ChEBI IDNot Available
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.. .