Record Information
Version1.0
Creation date2010-04-08 22:11:16 UTC
Update date2018-05-29 01:11:58 UTC
Primary IDFDB014428
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Cyclocitral
Descriptionalpha-Cyclocitral, also known as α-cyclocitral, belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. Based on a literature review very few articles have been published on alpha-Cyclocitral.
CAS Number432-24-6
Structure
Thumb
Synonyms
SynonymSource
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
α-cyclocitralbiospider
2-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-biospider
Alpha-cyclocitralbiospider
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
Chemical FormulaC10H16O
IUPAC name2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde
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
Isomeric SMILESCC1=CCCC(C)(C)C1C=O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
Classification
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 78.90%; H 10.59%; O 10.51%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSalpha-Cyclocitral, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0abi-8900000000-4a3fe80b12af809e19dcSpectrum
Predicted GC-MSalpha-Cyclocitral, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-97324505311710a03a802016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-9700000000-cff3340902f149b29fa92016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9100000000-10092caceeb1617add982016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-eeccc4d08fce73b9f5812016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-8a7016290964e8ba85b22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f7x-8900000000-8491df02dfd5899e80e72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fk9-0900000000-5faf1aa3a1d7573ce3ee2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-bf330a997a00d4f4dc592021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0900000000-51e0630e0612f83e376a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2900000000-15e145baa52b9ae5445b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-9800000000-07ed783e385985dabfc02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9200000000-27759a147a9af43fd36b2021-09-24View Spectrum
NMRNot Available
ChemSpider ID84960
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID94143
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35706
CRC / DFC (Dictionary of Food Compounds) IDJQM42-W:JQM42-W
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference