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Showing Compound 5-Isopropylbicyclo[3.1.0]hexan-2-one (FDB013884)

Record Information
Version1.0
Creation date2010-04-08 22:10:57 UTC
Update date2019-11-26 03:09:13 UTC
Primary IDFDB013884
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Isopropylbicyclo[3.1.0]hexan-2-one
Description5-Isopropylbicyclo[3.1.0]hexan-2-one belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 5-Isopropylbicyclo[3.1.0]hexan-2-one has been detected, but not quantified in, herbs and spices and root vegetables. This could make 5-isopropylbicyclo[3.1.0]hexan-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Isopropylbicyclo[3.1.0]hexan-2-one.
CAS Number513-20-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
5-(1-Methylethyl)-bicyclo(3.1.0)hexan-2-oneHMDB
5-(1-Methylethyl)-bicyclo[3.1.0]hexan-2-oneHMDB
5-(1-Methylethyl)bicyclo[3.1.0]hexan-2-one, 9ciHMDB
5-Isopropyl-bicyclo[3.1.0]hexan-2-oneHMDB
5-isopropylbicyclo(3.1.0)Hexan-2-oneHMDB
Sabina ketoneHMDB
SabinaketoneHMDB
Sabine ketoneHMDB
5-(1-Methylethyl)bicyclo[3.1.0]hexan-2-one, 9CIdb_source
5-Isopropylbicyclo(3.1.0)hexan-2-onebiospider
Bicyclo(3.1.0)hexan-2-one, 5-(1-methylethyl)-biospider
Bicyclo[3.1.0]hexan-2-one, 5-(1-methylethyl)-biospider
Bicyclo[3.1.0]hexan-2-one, 5-isopropyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility2.11 g/LALOGPS
logP1.53ALOGPS
logP2ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)19.9ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.99 m³·mol⁻¹ChemAxon
Polarizability16.06 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H14O
IUPAC name5-(propan-2-yl)bicyclo[3.1.0]hexan-2-one
InChI IdentifierInChI=1S/C9H14O/c1-6(2)9-4-3-8(10)7(9)5-9/h6-7H,3-5H2,1-2H3
InChI KeyMDDYCNAAAZKNAJ-UHFFFAOYSA-N
Isomeric SMILESCC(C)C12CC1C(=O)CC2
Average Molecular Weight138.2069
Monoisotopic Molecular Weight138.10446507
Classification
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
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 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-MS5-Isopropylbicyclo[3.1.0]hexan-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0037-9200000000-0355a1852b4d9bf8409eSpectrum
Predicted GC-MS5-Isopropylbicyclo[3.1.0]hexan-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5-Isopropylbicyclo[3.1.0]hexan-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-5d6be4be47787964e9202016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-5900000000-7cc03030626ebb2df99f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0059-9100000000-180fe742a34e6ab8a31c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-631134e454e2483a605a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-9d4baeafff3166e385f52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9600000000-4cf558959187fc38801f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002e-9200000000-c19c602e06213ae5fade2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0059-9200000000-3eced68a4001714598e42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004r-9300000000-b69565b9c03954384a8b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-928b413704490084a3032021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-e2872db60585e58bbefe2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0170-5900000000-6d428d38282e9266cb032021-09-24View Spectrum
NMRNot Available
ChemSpider ID83758
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID92784
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35229
CRC / DFC (Dictionary of Food Compounds) IDJJN03-T:JJN03-T
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