Record Information
Version1.0
Creation date2010-04-08 22:14:46 UTC
Update date2018-01-23 20:09:29 UTC
Primary IDFDB020063
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3,5,5-Trimethyl-3-cyclohexen-1-one
DescriptionPresent in oil of saffron and kiwi fruit. 3,5,5-Trimethyl-3-cyclohexen-1-one is found in saffron, herbs and spices, and fruits.
CAS Number471-01-2
Structure
Thumb
Synonyms
SynonymSource
.beta-isophoroneHMDB
3,5,5-Trimethyl-3-cyclohexene-1-oneHMDB
3,5,5-Trimethylcyclohex-3-enoneHMDB
b-IsophoroneHMDB
b-PhoroneHMDB
beta -IsophoroneHMDB
beta -PhoroneHMDB
beta-IsophoroneHMDB
beta-PhoroneHMDB
Crocusatin eHMDB
.beta-Isophoronebiospider
β-isophoronebiospider
β-phoronebiospider
3-Cyclohexen-1-one, 3,5,5-trimethyl-biospider
3,5,5-trimethyl-3-cyclohexene-1-onebiospider
3,5,5-trimethylcyclohex-3-en-1-onebiospider
Beta-isophoronebiospider
Crocusatin Ebiospider
Predicted Properties
PropertyValueSource
Water Solubility4.57 g/LALOGPS
logP1.72ALOGPS
logP1.96ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)16.62ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.67 m³·mol⁻¹ChemAxon
Polarizability16.27 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H14O
IUPAC name3,5,5-trimethylcyclohex-3-en-1-one
InChI IdentifierInChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3
InChI KeyLKOKKQDYMZUSCG-UHFFFAOYSA-N
Isomeric SMILESCC1=CC(C)(C)CC(=O)C1
Average Molecular Weight138.2069
Monoisotopic Molecular Weight138.10446507
Classification
Description belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclohexenones
Alternative Parents
Substituents
  • Cyclohexenone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 78.21%; H 10.21%; O 11.58%DFC
Melting PointNot Available
Boiling PointBp10 70° approx.DFC
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000b-9200000000-44cce750b46a7c0248bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-ae6ee4405608e5f7a0c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-5900000000-7e83a4ecb52be1c7aca0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052k-9000000000-c4a885c2890f13a74403View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-12e4fd56237f81a516deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-57e3939106050a782b1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-9600000000-89b45e9ad286053f2766View in MoNA
ChemSpider ID9704
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10108
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40338
CRC / DFC (Dictionary of Food Compounds) IDMJZ28-T:MJZ28-T
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00032863
HET 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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.