| Common Name |
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one
| Description |
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one is a flavouring ingredient1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one belongs to the family of Monoterpenes. These are compounds contaning a chain of two isoprene units.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29704 (1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one)
| Synonyms |
| Value |
Source |
Allyl alpha-iononeHMDB
Allyl iononeHMDB
Allyl-a-iononeHMDB
Cetone VHMDB
FEMA 2033HMDB
HexalonHMDB
PolyoneHMDB
| Chemical Formlia |
C16H24O
| Average Molecliar Weight |
232.3612
| Monoisotopic Molecliar Weight |
232.18271539
| IUPAC Name |
(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one
| Traditional Name |
(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one
| CAS Registry Number |
79-78-7
| SMILES |
CC1=CCCC(C)(C)C1C=CC(=O)CCC=C
| InChI Identifier |
InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3/b11-10+
| InChI Key |
FXCYGAGBPZQRJE-ZHACJKMWSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
| Kingdom |
Organic compounds
| Super Class |
Lipids and lipid-like moleclies
| Class |
Prenol lipids
| Sub Class |
Sesquiterpenoids
| Direct Parent |
Sesquiterpenoids
| Alternative Parents |
Enones
Acryloyl compounds
Ketones
Hydrocarbon derivatives
| Substituents |
Cyclofarsesane sesquiterpenoid
Megastigmane sesquiterpenoid
Sesquiterpenoid
Ionone derivative
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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
| Application |
Flavoring Agent
Nutrient
Stabilizers
Surfactants and Emlisifiers
| Cellliar locations |
Extracellliar
Membrane
| Physical Properties |
| State |
Liquid
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point< 25 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.0046 mg/mLALOGPS
logP4.79ALOGPS
logP4.6ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity75.96 m3·mol-1ChemAxon
Polarizability28.05 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| 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 |
FDB000898
| KNApSAcK ID |
Not Available
| Chemspider ID |
4517909
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29704
| Metagene Link |
HMDB29704
| METLIN ID |
Not Available
| PubChem Compound |
5365976
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Tenacissoside H
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: 10369472