Np mrd loader

Record Information
Version2.0
Created at2024-09-11 13:50:05 UTC
Updated at2024-09-11 13:50:05 UTC
NP-MRD IDNP0338099
Secondary Accession NumbersNone
Natural Product Identification
Common Name9-Undecenal
Description9-Undecenal, also known as fema 3094 or undec-9-en-1-al, 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. 9-Undecenal is an extremely weak basic (essentially neutral) compound (based on its pKa). 9-Undecenal is an aldehydic, citrus, and floral tasting compound. Outside of the human body,.
Structure
Thumb
Synonyms
ValueSource
9-HendecenalHMDB
Aldehyde C-11 undecylenicHMDB
FEMA 3094HMDB
Undec-9-en-1-alHMDB
Undecenoic aldehydeHMDB
Chemical FormulaC11H20O
Average Mass168.2759 Da
Monoisotopic Mass168.15142 Da
IUPAC Name(9E)-undec-9-enal
Traditional Name(9E)-undec-9-enal
CAS Registry NumberNot Available
SMILES
C\C=C\CCCCCCCC=O
InChI Identifier
InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2-3,11H,4-10H2,1H3/b3-2+
InChI KeyZFMUIJVOIVHGCF-NSCUHMNNSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.7ALOGPS
logP3.51ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)15.56ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.27 m³·mol⁻¹ChemAxon
Polarizability22.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037807
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016952
KNApSAcK IDNot Available
Chemspider ID4936486
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6431148
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available