Record Information
Version1.0
Creation date2010-04-08 22:10:47 UTC
Update date2019-11-26 03:08:37 UTC
Primary IDFDB013571
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCampholenic aldehyde
Description(R)-Campholenic aldehyde, also known as fema 3592, belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain (R)-Campholenic aldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number91819-58-8
Structure
Thumb
Synonyms
SynonymSource
2,2,3-Trimethyl-3-cyclopentene-1-acetaldehydeChEBI
2,2,3-Trimethylcyclopent-3-en-1-yl acetaldehydeChEBI
2-(2,2,3-Trimethylcyclopent-3-en-1-yl)acetaldehydeChEBI
alpha-Campholenic aldehydeChEBI
Campholenic aldehydeChEBI
a-Campholenic aldehydeGenerator
Α-campholenic aldehydeGenerator
(S)-2,2,3-Trimethylcyclopent-3-ene-1-acetaldehydeHMDB
2,2,3-Trimethyl-3-cyclopenten-1-ylacetaldehydeHMDB
FEMA 3592HMDB
a-CampholenaldehydeGenerator
Α-campholenaldehydeGenerator
Predicted Properties
PropertyValueSource
Water Solubility1.16 g/LALOGPS
logP3.17ALOGPS
logP1.94ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)15.07ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.32 m³·mol⁻¹ChemAxon
Polarizability18.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H16O
IUPAC name2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde
InChI IdentifierInChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3
InChI KeyOGCGGWYLHSJRFY-UHFFFAOYSA-N
Isomeric SMILESCC1=CCC(CC=O)C1(C)C
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
Classification
Description Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMonocyclic monoterpenoids
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
  • Alpha-hydrogen aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

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 78.90%; H 10.59%; O 10.51%DFC
Melting PointNot Available
Boiling PointBp10 77°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D -3.1 (CCl4)DFC
Spectroscopic UV DataNot Available
Densityd20 0.92DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSCampholenic aldehyde, non-derivatized, GC-MS Spectrumsplash10-0a4m-9400000000-ce66a68f177fa4f618ccSpectrum
GC-MSCampholenic aldehyde, non-derivatized, GC-MS Spectrumsplash10-0a4m-9400000000-ce66a68f177fa4f618ccSpectrum
Predicted GC-MSCampholenic aldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4r-7900000000-0dccd0afc30157a9750dSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-95cee8f748d344cba3f0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-6900000000-d671c1ba36ee0ef4d694Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9000000000-cb4faa4cb7adc4caf1ddSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-e31e37ef3b267377c510Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-2e2bda27cdba16ab94aaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-9989252dc6b50c3eacadSpectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID90969
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDJXG54-U:JFJ02-W
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