| Common Name |
alpha-Cyclocitral
| 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*) alpha-Cyclocitral belongs to the family of Monocyclic Monoterpenes. These are monoterpenes containing 1 ring in the isoprene chain.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB35706 (alpha-Cyclocitral)
| Synonyms |
| Value |
Source |
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
a-CyclocitralHMDB
alpha -CyclocitralHMDB
FilipendlialHMDB
| Chemical Formlia |
C10H16O
| Average Molecliar Weight |
152.2334
| Monoisotopic Molecliar Weight |
152.120115134
| IUPAC Name |
2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde
| Traditional Name |
2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde
| CAS Registry Number |
432-24-6
| 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 Key |
ZVZRJSHOOULAGB-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as hydrocarbon derivatives. These are derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. THey contain at least one carbon atom and heteroatom.
| Kingdom |
Organic compounds
| Super Class |
Hydrocarbon derivatives
| Class |
Not Available
| Sub Class |
Not Available
| Direct Parent |
Hydrocarbon derivatives
| Alternative Parents |
Aldehydes
| Substituents |
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homomonocyclic compound
| Molecliar Framework |
Aliphatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Cell signaling
Fuel and energy storage
Fuel or energy source
Membrane integrity/stability
Nutrient
| Application |
Flavoring Agent
Nutrient
Stabilizers
Surfactants and Emlisifiers
| Cellliar locations |
Extracellliar
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility1.17 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.34 m3·mol-1ChemAxon
Polarizability17.92 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted GC-MS |
Predicted GC-MS Spectrum – GC-MSNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Extracellliar
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB014428
| KNApSAcK ID |
Not Available
| Chemspider ID |
84960
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB35706
| Metagene Link |
HMDB35706
| METLIN ID |
Not Available
| PubChem Compound |
94143
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Tempol
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 9218414
