Record Information
Version1.0
Creation date2010-04-08 22:11:26 UTC
Update date2015-07-20 23:10:48 UTC
Primary IDFDB014727
Secondary Accession Numbers
  • FDB014728
Chemical Information
FooDB Name(±)-Cryptone
Description(R)-Cryptone, also known as crypton, 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 (R)-Cryptone is an extremely weak basic (essentially neutral) compound (based on its pKa) (R)-Cryptone has been detected, but not quantified in, herbs and spices. This could make (R)-cryptone a potential biomarker for the consumption of these foods.
CAS Number2158-61-4
Structure
Thumb
Synonyms
SynonymSource
4-(1-Methylethyl)-2-cyclohexen-1-oneHMDB
4-Iso-propyl-2-cyclohexenoneHMDB
4-Isopropyl-2-cyclohexen-1-oneHMDB
4-Isopropyl-2-cyclohexenoneHMDB
4-Isopropylcyclohex-2-en-1-oneHMDB
CryptonHMDB
2-Cyclohexen-1-one, 4-(1-methylethyl)-biospider
2-Cyclohexen-1-one, 4-isopropyl-biospider
4-iso-Propyl-2-cyclohexenonebiospider
Cryptone,l-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.03 g/LALOGPS
logP2.1ALOGPS
logP2.5ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.04 m³·mol⁻¹ChemAxon
Polarizability16.03 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H14O
IUPAC name4-(propan-2-yl)cyclohex-2-en-1-one
InChI IdentifierInChI=1S/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H3
InChI KeyAANMVENRNJYEMK-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1CCC(=O)C=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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

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 PointBp2.8 78°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 KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9100000000-8be20fa842397bcfd4b4JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9100000000-8be20fa842397bcfd4b4JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9100000000-ff0b24de64d48d629c16JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-72834625f62cb65d5cbfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9600000000-ef16a53776ff5c4c0a00JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-6a11afe688d5ffab94caJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-a062c33724e39e8dc7f3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-229da24860719e7f334cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05tp-9600000000-72905b3a55a662804d05JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID92780
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDJVG66-L:JVG62-H
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