Back to Compounds

Showing Compound trans-Non-2-en-1-al (FDB004252)

Record Information
Version1.0
Creation date2010-04-08 22:06:09 UTC
Update date2025-11-18 22:55:40 UTC
Primary IDFDB004252
Secondary Accession Numbers
  • FDB021469
Chemical Information
FooDB Nametrans-Non-2-en-1-al
Description(e)-2-nonen-1-ol is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, (e)-2-nonen-1-ol is considered to be a fatty alcohol lipid molecule (e)-2-nonen-1-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (e)-2-nonen-1-ol is a green, melon, and violet tasting compound found in muskmelon, which makes (e)-2-nonen-1-ol a potential biomarker for the consumption of this food product.
CAS Number22104-79-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(2E)-2-Nonen-1-olChEBI
(2E)-Nonen-1-olChEBI
(e)-2-Nonen-1-olChEBI
(e)-2-NonenolChEBI
(e)-Non-2-enolChEBI
trans-2-Nonen-1-olChEBI
trans-2-NonenolChEBI
2-Nonene-1-olHMDB
FEMA 3379HMDB
Predicted Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP3.58ALOGPS
logP2.82ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)16.08ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.1 m³·mol⁻¹ChemAxon
Polarizability18.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H18O
IUPAC name(2E)-non-2-en-1-ol
InChI IdentifierInChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7+
InChI KeyNSSALFVIQPAIQK-BQYQJAHWSA-N
Isomeric SMILESCCCCCC\C=C\CO
Average Molecular Weight142.2386
Monoisotopic Molecular Weight142.135765198
Classification
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MStrans-Non-2-en-1-al, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05i3-9100000000-6810e1d10e9b99240c73Spectrum
Predicted GC-MStrans-Non-2-en-1-al, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9500000000-b81ce18a3056c661ecf8Spectrum
Predicted GC-MStrans-Non-2-en-1-al, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MStrans-Non-2-en-1-al, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-1900000000-abdb8077566c063f18452016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-7900000000-c83baebaa92921866fa02016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-2a9977066808fdbf61492016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-4a6471b0055f31354db02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1900000000-e3f181a78e3dac4eebac2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9300000000-d0222200661fec68de092016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-31a4c0b614cfbc7c31562021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-855ac01da6e365edf56f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-9000000000-5df66827a1cef0b10a2d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aou-9000000000-a7631746c7f5036a56ae2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-8811445786e97f06f1a52021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-d51d73912147d097bf5a2021-09-25View Spectrum
NMRNot Available
ChemSpider ID4517048
ChEMBL IDCHEMBL2228466
KEGG Compound IDNot Available
Pubchem Compound ID5364941
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB0041498
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDTRANS-NON-2-EN-1-AL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
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
FlavoursNot Available
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).