2-TRANS-6-CIS-NONADIENAL (CHEM007701)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:29:15 UTC
Update Date2016-11-09 01:13:39 UTC
Accession NumberCHEM007701
Identification
Common Name2-TRANS-6-CIS-NONADIENAL
ClassSmall Molecule
DescriptionAn enal that is (2E,6Z)-nona-2,6-diene substituted by an oxo group at position 1.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(2E,6Z)-2,6-NonadienalChEBI
(e,Z)-2,6-NonadienalChEBI
Cucumber aldehydeChEBI
Nona-2,6-dienalChEBI
trans-2,cis-6-NonadienalChEBI
Violet leaf aldehydeChEBI
2,6-NonadienalMeSH
2,6-Nonadienal, (e,Z)-isomerMeSH
2-trans-6-cis-NonadienalMeSH
2,6-Nonadienal, (e,e)-isomerMeSH
(2E,6Z)-Nona-2,6-dien-1-alHMDB
(2E,6Z)-Nona-2,6-dienalHMDB
(2E,6Z)-NonadienalHMDB
(e)-2,(Z)-6-NonadienalHMDB
(e,Z)-Nona-2,6-dienalHMDB
2,6-(e,Z)-NonadienalHMDB
2-(trans)-6-(cis)-NonadienalHMDB
2-trans-6-cis-Nonadien-1-alHMDB
FEMA 3377HMDB
Nona-2(e),6(Z)-dienalHMDB
Nona-2,6(e,Z)-dienalHMDB
Nona-2-trans-6-cis-dienalHMDB
Nona-2t,6C-dienalHMDB
Nona-trans-2,cis-6-dienalHMDB
Nonadien-(2t.6c)-al-(1)HMDB
Nonadien-2(trans)-6-(cis)-alHMDB
T2,C6-NonadienalHMDB
trans,cis-2,6-Nonadien-1-alHMDB
trans,cis-2,6-NonadienalHMDB
trans-2-cis-6-NonadienalHMDB
Z)-2,6-NonadienalHMDB
Chemical FormulaC9H14O
Average Molecular Mass138.207 g/mol
Monoisotopic Mass138.104 g/mol
CAS Registry Number557-48-2
IUPAC Name(2E,6Z)-nona-2,6-dienal
Traditional Name(E,Z)-2,6-nonadienal
SMILESCC\C=C/CC\C=C\C=O
InChI IdentifierInChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+
InChI KeyHZYHMHHBBBSGHB-ODYTWBPASA-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
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.13ALOGPS
logP2.62ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.16 m³·mol⁻¹ChemAxon
Polarizability16.82 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9100000000-11eafaf48649fda71ba5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2900000000-5b68984796a69b656625Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-9500000000-a06b0ff5cc696d2ad5c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ktf-9000000000-fcce0a3da84424696cbcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-fd081e72d328181ddf67Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-4a10e15a630365ec4599Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-88b1eef5d11911d77490Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ou-9000000000-0ac9617c95369691b71eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0lfu-9000000000-c30a057f252fd1697388Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-5a9e3e57912939699d8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-3900000000-19354149df8bc2d1cedcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-b1b6ba9146907e2f72ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-4f2caec2a1ecfd02dd27Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-92abc75329c237927996Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0033857
FooDB IDFDB012040
Phenol Explorer IDNot Available
KNApSAcK IDC00001317
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID558840
ChEBI ID7610
PubChem Compound ID643731
Kegg Compound IDC08499
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.