citronellal (PAMDB110795)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110795
Identification
Name: citronellal
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 3,7-dimethyloct-6-en-1-al
Chemical Formula: C10H18O
Average Molecular Weight: 154.25
Monoisotopic Molecular Weight: 154.1357651999
InChI Key: Not Available
InChI:Not Available
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(=CCCC(C[CH]=O)C)C
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Prenol lipids
Sub ClassMonoterpenoids
Direct Parent Acyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • monoterpenoid (CHEBI:47856)
  • Acyclic monoterpenoids (C17384)
  • citronellal (CPD-7986)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass154.2490ChemAxon
logP2.9579ChemAxon
H-bond acceptors1ChemAxon
H-bond donors0ChemAxon
Rotatable bonds5ChemAxon
PSA17.0700ChemAxon
RO5 violations0ChemAxon
RO3 violations1ChemAxon
Refractivity49.9100ChemAxon
Atoms29ChemAxon
Rings0ChemAxon
Heavy atoms11ChemAxon
Hydrogen atoms18ChemAxon
Heteroatoms1ChemAxon
N/O atoms1ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers1ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers1ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
PseudoCycCPDB-5661