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Record Information
Version3.6
Creation Date2012-09-11 17:42:01 UTC
Update Date2016-02-11 01:57:17 UTC
HMDB IDHMDB31269
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Nonenal
Description(E)-2-Nonenal is found in alcoholic beverages. (E)-2-Nonenal is widespread in nature, in beer, coffee, watermelon, cucumbers, redcurrants, orris oil, palm oil, potatoes etc. (E)-2-Nonenal is a flavouring ingredient 2-Nonenal 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
trans-2-NonealdehydeMetaCyc
3-Hexyl-2-propenalMetaCyc
(e)-2-Nonen-1-alMetaCyc
(e)-2-NonenalMetaCyc
trans-2-Nonen-1-alMetaCyc
Heptylidene acetaldehydeMetaCyc
2-Nonen-1-alHMDB
2-Nonenal (acd/name 4.0)HMDB
3-Hexyl-acroleinHMDB
3-HexylacroleinHMDB
alpha-Nonenyl aldehydeHMDB
beta-HexylacroleinHMDB
HeptylideneacetaldehydeHMDB
Non-2-enalHMDB
Chemical FormulaC9H16O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
IUPAC Name(2Z)-non-2-enal
Traditional Name(2Z)-non-2-enal
CAS Registry Number2463-53-8
SMILES
CCCCCC\C=C/C=O
InChI Identifier
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7-
InChI KeyInChIKey=BSAIUMLZVGUGKX-FPLPWBNLSA-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
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
  • Food
BiofunctionNot Available
Application
  • Flavoring Agent
Cellular locations
  • Membrane
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.093 mg/mLALOGPS
logP3.56ALOGPS
logP2.98ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.04 m3·mol-1ChemAxon
Polarizability17.47 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
MSMass Spectrum (Electron Ionization)splash10-054o-9000000000-2d339566c8edf566c309View in MoNA
Biological Properties
Cellular Locations
  • Membrane
Biofluid Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.13 +/- 0.04 uMAdult (>18 years old)BothNormal details
FecesDetected and Quantified0 - 11.14 ppmChildren (1-13 years old)Not Specified
Normal
details
SalivaDetected but not QuantifiedNot ApplicableAdult (>18 years old)Not SpecifiedNormal details
UrineDetected but not QuantifiedNot ApplicableAdult (>18 years old)BothNormal
    • Zhang, S., Liu, L...
details
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.73 +/- 0.42 uMAdult (>18 years old)Bothuremia details
FecesDetected and Quantified0 - 51.16 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 IDFDB003312
KNApSAcK IDC00029331
Chemspider ID4510945
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Nonenal
NuGOwiki LinkHMDB31269
Metagene LinkHMDB31269
METLIN IDNot Available
PubChem Compound5354833
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.