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Record Information
Version3.6
Creation Date2012-09-11 17:43:33 UTC
Update Date2016-02-11 01:59:47 UTC
HMDB IDHMDB31475
Secondary Accession NumbersNone
Metabolite Identification
Common NameHeptanal
DescriptionHeptanal is found in allspice. Heptanal is found in essential oils of ylang-ylang, clary sage, California orange, bitter orange and others. Heptanal is a flavouring agent Heptanal or heptanaldehyde is an alkyl aldehyde with a strong fruity odor which is used as an ingredient in cosmetics, perfumes, and flavors. It can be obtained from castor oil by distillation under reduced pressure. Industrially, it is used in the manufacture of 1-heptanol and ethyl heptanoate. Heptanal belongs to the family of Medium-chain Aldehydes. These are An aldehyde with a chain length containing between 6 and 12 carbon atoms.
Structure
Thumb
Synonyms
ValueSource
N-HeptaldehydeKegg
1-HeptaldehydeHMDB
1-HeptanalHMDB
Aldehyde C-7HMDB
Aldehyde C7HMDB
EnanthalHMDB
EnanthaldehydeHMDB
Enanthic aldehydeHMDB
EnantholeHMDB
FEMA 2540HMDB
HeptaldehydeHMDB
Heptan-1-alHMDB
HeptanaldehydeHMDB
Heptyl aldehydeHMDB
HeptylaldehydeHMDB
N-C6H13CHOHMDB
N-HeptanalHMDB
N-HeptylaldehydeHMDB
OenanthalHMDB
OenanthaldehydeHMDB
Oenanthic aldehydeHMDB
OenantholHMDB
OenantholeHMDB
Chemical FormulaC7H14O
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
IUPAC Nameheptanal
Traditional Nameheptanal
CAS Registry Number111-71-7
SMILES
CCCCCCC=O
InChI Identifier
InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
InChI KeyInChIKey=FXHGMKSSBGDXIY-UHFFFAOYSA-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 Descriptors
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
  • Food
BiofunctionNot Available
Application
  • Flavoring Agent
Cellular locations
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point-43.3 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.25 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.34 mg/mLALOGPS
logP2.59ALOGPS
logP2.1ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)15.56ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity34.75 m3·mol-1ChemAxon
Polarizability14.4 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4900000000-66f451ed07dec07dc2bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-9300000000-f683fbeaae9661c3375fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-62e7748838e417c074baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-242e518285d8711c88d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4900000000-2b9ed46fa89f52e6874eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-614ce9045eac88449a8aView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-781fd8622d3cd4023d6fView in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Biological Properties
Cellular Locations
  • Membrane
Biofluid Locations
  • Blood
  • Feces
  • Saliva
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.45 +/- 0.10 uMAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableNewborn (0-30 days old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected and Quantified0 - 3.94 ppmChildren (1-13 years old)Not Specified
Normal
details
SalivaDetected but not QuantifiedNot ApplicableAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.54 +/- 0.39 uMAdult (>18 years old)Bothuremia details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Clostridium difficile infection
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Ulcerative Colitis
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Crohn's disease
details
FecesDetected and Quantified0 - 9.55 ppmChildren (1-13 years old)Not Specified
Treated celiac disease
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB008048
KNApSAcK IDC00034880
Chemspider ID7838
KEGG Compound IDC14390
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHeptanal
NuGOwiki LinkHMDB31475
Metagene LinkHMDB31475
METLIN IDNot Available
PubChem Compound8130
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.