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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:43:16 UTC
Update Date2019-07-23 06:19:19 UTC
HMDB IDHMDB0035706
Secondary Accession Numbers
  • HMDB35706
Metabolite Identification
Common Namealpha-Cyclocitral
Descriptionalpha-Cyclocitral, also known as α-cyclocitral or filipendulal, belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. alpha-Cyclocitral is an extremely weak basic (essentially neutral) compound (based on its pKa). alpha-Cyclocitral is a 50:50 mixture with 2,6,6-Trimethyl-1-cyclohexene-1-carboxaldehyde NFQ78-Y is used as a flavouring ingredient (*FEMA 3639*.
Structure
Data?1563862759
Synonyms
ValueSource
a-CyclocitralGenerator
Α-cyclocitralGenerator
1-Formyl-2,6,6-trimethyl-2-cyclohexeneHMDB
2,6,6-Trimethyl-2-cyclohexen-1-carboxaldehydeHMDB
2,6,6-Trimethyl-2-cyclohexene-1-carbaldehydeHMDB
2,6,6-Trimethyl-2-cyclohexene-1-carboxaldehydeHMDB
2,6,6-Trimethylcyclohex-2-en-1-carboxaldehydeHMDB
2,6,6-Trimethylcyclohex-2-ene-1-carbaldehydeHMDB
alpha -CyclocitralHMDB
FilipendulalHMDB
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde
Traditional Name2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde
CAS Registry Number432-24-6
SMILES
CC1=CCCC(C)(C)C1C=O
InChI Identifier
InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h5,7,9H,4,6H2,1-3H3
InChI KeyZVZRJSHOOULAGB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxides
Sub ClassNot Available
Direct ParentOrganic oxides
Alternative Parents
Substituents
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

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
Water Solubility1.17 g/LALOGPS
logP2.84ALOGPS
logP2.2ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)18.45ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.34 m³·mol⁻¹ChemAxon
Polarizability17.92 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abi-8900000000-4a3fe80b12af809e19dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-97324505311710a03a80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-9700000000-cff3340902f149b29fa9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9100000000-10092caceeb1617add98Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-eeccc4d08fce73b9f581Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-8a7016290964e8ba85b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f7x-8900000000-8491df02dfd5899e80e7Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014428
KNApSAcK IDNot Available
Chemspider ID84960
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound94143
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .