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Showing Compound (R)-Campholenic aldehyde (FDB019631)

Record Information
Version1.0
Creation date2010-04-08 22:14:29 UTC
Update date2019-11-26 03:17:43 UTC
Primary IDFDB019631
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(R)-Campholenic aldehyde
Description(R)-Campholenic aldehyde belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review a significant number of articles have been published on (R)-Campholenic aldehyde.
CAS Number4501-58-0
Structure
Thumb
MOLSDFPDBSMILESInChI
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
(R)-2,2,3-Trimethylcyclopent-3-ene-1-acetaldehydebiospider
(R)-Campholenic aldehydemanual
2,2,3-Trimethyl-3-cyclopentene-1-acetaldehyde, (R)-biospider
3-Cyclopentene-1-acetaldehyde, 2,2,3-trimethyl-, (1R)-biospider
Campholenal, alpha-biospider
Campholenaldehyde, alpha-biospider
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
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBp12.8 83°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D +9.6 (neat)DFC
Spectroscopic UV DataNot Available
DensityNot Available
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
Predicted GC-MSCampholenic aldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCampholenic aldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-95cee8f748d344cba3f02015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-6900000000-d671c1ba36ee0ef4d6942015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9000000000-cb4faa4cb7adc4caf1dd2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-e31e37ef3b267377c5102015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-2e2bda27cdba16ab94aa2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-9989252dc6b50c3eacad2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-47f7b14327bce0db8d412021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-0900000000-0ee3b7e3555d9ac139b02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-6900000000-998911867688f2fb25f92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-8900000000-498a56ea24176c519a362021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9300000000-db770cfc91913282c22e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00nf-9000000000-4d24643cbaa73347eb302021-09-22View Spectrum
NMRNot Available
ChemSpider ID88952
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID98497
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34973
CRC / DFC (Dictionary of Food Compounds) IDJXG54-U:MCN92-D
EAFUS ID3749
Dr. Duke IDCAMPHOLENAL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003711
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
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
amber
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leafy
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).