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Showing Compound xi-Campholenic alcohol (FDB019632)

Record Information
Version1.0
Creation date2010-04-08 22:14:29 UTC
Update date2019-11-26 03:17:43 UTC
Primary IDFDB019632
Secondary Accession Numbers
  • FDB014899
Chemical Information
FooDB Namexi-Campholenic alcohol
DescriptionCampholenic alcohol, also known as fema 3741, 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 small amount of articles have been published on Campholenic alcohol.
CAS Number1901-38-8
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
2,2,3-Trimethyl-3-cyclopentene-1-ethanol, 9ciHMDB
FEMA 3741HMDB
Predicted Properties
PropertyValueSource
Water Solubility1.66 g/LALOGPS
logP3.05ALOGPS
logP1.99ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)17.23ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.51 m³·mol⁻¹ChemAxon
Polarizability19.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H18O
IUPAC name2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethan-1-ol
InChI IdentifierInChI=1S/C10H18O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,9,11H,5-7H2,1-3H3
InChI KeyNPGPPCSBEMHHCR-UHFFFAOYSA-N
Isomeric SMILESCC1=CCC(CCO)C1(C)C
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.87%; H 11.76%; O 10.37%DFC
Melting PointNot Available
Boiling PointBp0.6 74-76°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D -1.5 (c, 8 in CCl4)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexnD 1.4736DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCampholenic alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4r-5900000000-ab049f35c3e2c4a15a02Spectrum
Predicted GC-MSCampholenic alcohol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03k9-9540000000-b4831fd8bb640c406c3aSpectrum
Predicted GC-MSCampholenic alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-1900000000-c95b207588396af270302016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-5900000000-842451f50e83b928fabc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxs-9100000000-a4c3702659f23608a97c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-683303b6ec63472d4f032016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-0900000000-000af83a4fe42bfc6be72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abl-6900000000-c47012d60ebcc8c3955f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-bb56a357a51a58b13aff2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01bl-2900000000-3e3562ec0fa7a7900d3c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-8900000000-be1afdcc4157a1dfd9b82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-9300000000-71a3344b39572d6b63be2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05py-9000000000-e3a71b747dee823045ea2021-09-22View Spectrum
NMRNot Available
ChemSpider ID55223
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61284
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36068
CRC / DFC (Dictionary of Food Compounds) IDJXG54-U:MCN96-H
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