CIS-5-ISOPROPENYL-CIS-2-METHYLCYCLOPENTAN-1-CARBOXALDEHYDE (CHEM005152)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:58:40 UTC
Update Date2016-11-09 01:09:29 UTC
Accession NumberCHEM005152
Identification
Common NameCIS-5-ISOPROPENYL-CIS-2-METHYLCYCLOPENTAN-1-CARBOXALDEHYDE
ClassSmall Molecule
DescriptionA monoterpenoid that is furan in which the hydrogen at position 3 is replaced by a 4-methylpent-3-en-1-yl group. A defensive allomone of thrips that has a flowery, citrus-like flavour.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(4-Methyl-3-pentenyl)furanChEBI
PerillenChEBI
Chemical FormulaC10H14O
Average Molecular Mass150.218 g/mol
Monoisotopic Mass150.104 g/mol
CAS Registry Number55253-28-6
IUPAC Name3-(4-methylpent-3-en-1-yl)furan
Traditional Name3-(4-methylpent-3-en-1-yl)furan
SMILESCC(C)=CCCC1=COC=C1
InChI IdentifierInChI=1S/C10H14O/c1-9(2)4-3-5-10-6-7-11-8-10/h4,6-8H,3,5H2,1-2H3
InChI KeyXNGKCOFXDHYSGR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP3.78ALOGPS
logP3.29ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.42 m³·mol⁻¹ChemAxon
Polarizability18.01 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-9200000000-f0341154e4be5fa2573fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-6dcea2710a0949e79b78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-8900000000-f29bf4a3afaf73292dc0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9100000000-3a6d857807b0f470e15aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-30f53f9dce61f78cbbdcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-3d680fad94f20130b98aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-3900000000-0c611115b7c5f678041fSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0062147
FooDB IDFDB007821
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPerillene
Chemspider IDNot Available
ChEBI ID74039
PubChem Compound ID68316
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11950369
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=17187833
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=18196236
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=18414807
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=19223179
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=20136455
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=7993371
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=8748458