alpha-Cyclocitral (CHEM029596)

Record Information
Version1.0
Creation Date2016-05-26 01:16:18 UTC
Update Date2026-08-18 02:00:58 UTC
Accession NumberCHEM029596
Identification
Common Namealpha-Cyclocitral
ClassSmall Molecule
Description
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*
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
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 Mass152.233 g/mol
Monoisotopic Mass152.120 g/mol
CAS Registry Number432-24-6
IUPAC Name2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde
Traditional Name2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde
SMILESCC1=CCCC(C)(C)C1C=O
InChI IdentifierInChI=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
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 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
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDHMDB0035706
FooDB IDFDB014428
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID84960
ChEBI IDNot Available
PubChem Compound ID94143
Kegg Compound IDNot Available
YMDB IDYMDB16092
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.