(E)-2-Nonenal (CED0008180)

Record Information
Version1.0
Creation Date2016-05-22 06:04:35 UTC
Update Date2026-04-17 15:55:38 UTC
Accession NumberCHEM019397
Identification
Common Name(E)-2-Nonenal
ClassSmall Molecule
Description
(E)-2-Nonenal is an organic compound with the formula C9H16O and an average molecular weight of 140.22 g/mol. (E)-2-Nonenal belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. Industrially, this substance is utilized as a fragrance, as well as a flavouring and nutrient. It is found in or released from six recorded sources. Within the category of food, food processing and cookware, it is associated with food contact materials and the preparation of malt, wine or sparkling wine, and wort, as well as the treatment of hops. Additionally, it is found in household cleaning and consumer products, specifically pipe accessories. Recorded exposure routes for this compound include inhalation, oral, and touch.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2E)-2-NonenalChEBI
(2E)-NonenalChEBI
(e)-2-Nonen-1-alChEBI
2-trans-NonenalChEBI
trans-2-Nonen-1-alChEBI
trans-2-NonenalChEBI
trans-Non-2-enalChEBI
(e)-2-NonenalChEMBL, ChEBI
2(e)-NonenalMeSH
2-NonenalMeSH
2-Nonenal, (cis)-isomerMeSH
2-Nonenal, (trans)-isomerMeSH
cis-2-NonenalMeSH
Chemical FormulaC9H16O
Average Molecular Mass140.223 g/mol
Monoisotopic Mass140.120 g/mol
CAS Registry Number18829-56-6
IUPAC Name(2E)-non-2-enal
Traditional Name2-nonenal
SMILESCCCCCC\C=C\C=O
InChI IdentifierInChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+
InChI KeyBSAIUMLZVGUGKX-BQYQJAHWSA-N
Chemical Taxonomy
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
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
logP2.98ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.04 m³·mol⁻¹ChemAxon
Polarizability17.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0693-9100000000-fe986a33ebee50d94c74Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-1900000000-d743ce7dbe98059caa97Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-006x-9600000000-fac276d62d90751c0504Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-74804619dd37ef95e2dfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-bac8cbc4ed9a3b5f5c63Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1900000000-31e9e8394ef8b17eeb1aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9200000000-b2d9978875d508fa9f65Not AvailableView Spectrum
MSMS Spectrumsplash10-0536-9000000000-8af5ec0d4de41ada6deaNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, H2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, H2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
5586.0Log mg/kg[3100:9900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
494Food contact materialsFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
553Treatment Of HopsFood, food processing & cookwareNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)13.3901
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)11.9109
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)8.79696
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)5.91654
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)0.389246
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)5.68299
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)18.3724
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)20.8636
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)17.3604
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)30.2055
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)30.8283
Click to view 3D structureCannabinoid receptor 2P47936Mus musculusPredicted (SEA)13.5458
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)24.1333
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)25.6124
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)4.20386
Click to view 3D structure1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1P08487Bos taurusPredicted (SEA)3.34752
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)7.00643
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)25.5345
Click to view 3D structureCannabinoid receptor 2Q9QZN9Rattus norvegicusPredicted (SEA)6.15009
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)7.00643
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)5.91654
Monoglyceride lipase structureClick to view 3D structureMonoglyceride lipaseQ99685HumansPredicted (SEA)28.2593
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)0.467095
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)2.80257
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)10.5096
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDFDB003312
Phenol Explorer IDNot Available
KNApSAcK IDC00029331
BiGG IDNot Available
BioCyc IDT-2-NONENAL-CMPD
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID142592
PubChem Compound ID5283335
Kegg Compound IDNot Available
YMDB IDYMDB01794
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10563950
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=15865448
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=16356517
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=30779560
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=30803235