Record Information
Version1.0
Creation date2010-04-08 22:07:54 UTC
Update date2019-11-26 03:01:57 UTC
Primary IDFDB008048
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHeptanal
DescriptionHeptanal, also known as enanthal or N-heptaldehyde, 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, heptanal is considered to be a fatty aldehyde lipid molecule. Heptanal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Heptanal exists in all eukaryotes, ranging from yeast to humans. Heptanal is an aldehydic, citrus, and fat tasting compound. Heptanal is found, on average, in the highest concentration within a few different foods, such as corns, tea, and sweet oranges and in a lower concentration in wild carrots, lemons, and carrots. Heptanal has also been detected, but not quantified in, several different foods, such as purple lavers, rapinis, parsley, red raspberries, and daikon radish. This could make heptanal a potential biomarker for the consumption of these foods. Heptanal is a potentially toxic compound. Heptanal, with regard to humans, has been found to be associated with several diseases such as crohn's disease, nonalcoholic fatty liver disease, uremia, and ulcerative colitis; heptanal has also been linked to the inborn metabolic disorder celiac disease.
CAS Number111-71-7
Structure
Thumb
Synonyms
SynonymSource
Aldehyde C-7ChEBI
EnanthalChEBI
EnanthaldehydeChEBI
Enanthic aldehydeChEBI
HeptaldehydeChEBI
HeptanaldehydeChEBI
Heptyl aldehydeChEBI
HeptylaldehydeChEBI
N-C6H13CHOChEBI
N-HeptaldehydeChEBI
N-HeptanalChEBI
N-HeptylaldehydeChEBI
OenanthalChEBI
OenanthaldehydeChEBI
Oenanthic aldehydeChEBI
OenantholChEBI
1-HeptaldehydeHMDB
1-HeptanalHMDB
Aldehyde C7HMDB
EnantholeHMDB
FEMA 2540HMDB
Heptan-1-alHMDB
OenantholeHMDB
HeptanalMeSH
heptan-1-albiospider
n-C6H13CHObiospider
N-heptaldehydebiospider
n-Heptaldehyde [UN3056] [Flammable liquid]biospider
n-Heptanalbiospider
N-heptylaldehydebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.34 g/LALOGPS
logP2.59ALOGPS
logP2.1ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)17.79ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity34.75 m³·mol⁻¹ChemAxon
Polarizability14.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H14O
IUPAC nameheptanal
InChI IdentifierInChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
InChI KeyFXHGMKSSBGDXIY-UHFFFAOYSA-N
Isomeric SMILESCCCCCCC=O
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
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
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.63%; H 12.36%; O 14.01%DFC
Melting PointMp -43.3°DFC
Boiling PointBp30 59.6°DFC
Experimental Water Solubility1.25 mg/mL at 25 oCSUZUKI,T (1991)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.82DFC
Refractive Indexn20D 1.4133DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-183283cb2427145b7678JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-aedf02ade0aa5bd82d71JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a85809c1e2c6b7471781JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-d026c39b0c01ca9d12eeJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-183283cb2427145b7678JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-aedf02ade0aa5bd82d71JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a85809c1e2c6b7471781JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-d026c39b0c01ca9d12eeJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-721c1006ed41ad91802fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4900000000-66f451ed07dec07dc2bdJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-9300000000-f683fbeaae9661c3375fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-62e7748838e417c074baJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-242e518285d8711c88d3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4900000000-2b9ed46fa89f52e6874eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-614ce9045eac88449a8aJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-781fd8622d3cd4023d6fJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID7838
ChEMBL IDCHEMBL18104
KEGG Compound IDC14390
Pubchem Compound ID8130
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31475
CRC / DFC (Dictionary of Food Compounds) IDDBL19-A:DBL19-A
EAFUS ID1570
Dr. Duke IDHEPTANAL|HEPTAN-1-AL
BIGG IDNot Available
KNApSAcK IDC00034880
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID111-71-7
GoodScent IDrw1014291
SuperScent IDNot Available
Wikipedia IDHeptanal
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
fat
  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
citrus
  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
rancid
  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
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
aldehydic
  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.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wine-lee
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ozone
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).