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Showing Compound Buccoxime (FDB014848)

Record Information
Version1.0
Creation date2010-04-08 22:11:30 UTC
Update date2015-07-20 23:11:55 UTC
Primary IDFDB014848
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBuccoxime
DescriptionN-{1,5-dimethylbicyclo[3.2.1]octan-8-ylidene}hydroxylamine, also known as n-{1,5-dimethylbicyclo[3.2.1]octan-8-ylidene}hydroxylamine, belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl). N-{1,5-dimethylbicyclo[3.2.1]octan-8-ylidene}hydroxylamine is possibly soluble (in water) and a moderately basic compound (based on its pKa). N-{1,5-dimethylbicyclo[3.2.1]octan-8-ylidene}hydroxylamine is a buchu, clean, and fresh.
CAS Number75147-23-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1,5-Dimethylbicyclo(3.2.1)octan-8-one oximeHMDB
Bicyclo(3.2.1)octan-8-one, 1,5-dimethyl-, oximeHMDB
1,5-dimethylbicyclo(3.2.1)octan-8-one Oximebiospider
Buccoximedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.53 g/LALOGPS
logP3.04ALOGPS
logP3.23ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)11.57ChemAxon
pKa (Strongest Basic)2.04ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.42 m³·mol⁻¹ChemAxon
Polarizability19.26 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H17NO
IUPAC nameN-{1,5-dimethylbicyclo[3.2.1]octan-8-ylidene}hydroxylamine
InChI IdentifierInChI=1S/C10H17NO/c1-9-4-3-5-10(2,7-6-9)8(9)11-12/h12H,3-7H2,1-2H3
InChI KeyRADAAKRXEPVXBU-UHFFFAOYSA-N
Isomeric SMILESCC12CCC(C)(CCC1)C2=NO
Average Molecular Weight167.2481
Monoisotopic Molecular Weight167.131014171
Classification
Description belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl).
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOximes
Direct ParentKetoximes
Alternative Parents
Substituents
  • Ketoxime
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.81%; H 10.24%; N 8.37%; O 9.57%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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f79-2900000000-f65e376b7fdae83019a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-53e0920a2bc44e6e3c6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-0900000000-75d1bbc9bd03cca391b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lyo-5900000000-d6774cd94b1ceb0067f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-d9a01cefcf12bdf27e0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-dfbd02b5ba9ffed806a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0900000000-c17e410789bc75e2045eView in MoNA
ChemSpider ID145690
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID166450
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36030
CRC / DFC (Dictionary of Food Compounds) IDJWQ48-M:JWV45-I
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 IDrw1004001
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
Flavours
FlavorCitations
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
natural
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
buchu
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leaf
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oil
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clean
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference