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Showing Compound 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one (FDB016313)

Record Information
Version1.0
Creation date2010-04-08 22:12:22 UTC
Update date2015-07-20 23:28:37 UTC
Primary IDFDB016313
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one
Description2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one is a creamy, fatty, and floral tasting compound. Based on a literature review very few articles have been published on 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one.
CAS Number11050-62-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Methyl-3-(2-penten-1-yl)-2-cyclopenten-1-oneHMDB
2-Methyl-3-pent-2-enylcyclopent-2-enoneHMDB
FEMA 3552HMDB
IsojasmoneHMDB
2-Cyclopenten-1-one, 2-methyl-3-(2-penten-1-yl)-biospider
2-Cyclopenten-1-one, 2-methyl-3-(2-pentenyl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.64 g/LALOGPS
logP3.36ALOGPS
logP3.1ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.9 m³·mol⁻¹ChemAxon
Polarizability20.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H16O
IUPAC name2-methyl-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-one
InChI IdentifierInChI=1S/C11H16O/c1-3-4-5-6-10-7-8-11(12)9(10)2/h4-5H,3,6-8H2,1-2H3/b5-4-
InChI KeyGVONPEQEUQYVNH-PLNGDYQASA-N
Isomeric SMILESCC\C=C/CC1=C(C)C(=O)CC1
Average Molecular Weight164.2441
Monoisotopic Molecular Weight164.120115134
Classification
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000b-9700000000-c0ec027ad7e02075c825Spectrum
Predicted GC-MS2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-34c231d207c3987a2ef72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0673-9600000000-5b2d744cbce76fe67d392017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udu-9000000000-d9ab348370e249dd83e52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-e74cabab290325e900042017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-1bbb24a3a32d20a321f02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-8900000000-b27a0ffe1ac75bcad2b32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05mk-9500000000-ccdc6e85c27f7f19b2b82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a5c-9400000000-69045709de29a76101762021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-9000000000-1e9571272b076898db322021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-defd12a7f890bc9459182021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-72e29af732f111fb9fcc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-6900000000-4621c0fba638978f28d52021-09-24View Spectrum
NMRNot Available
ChemSpider ID30777180
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6435841
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37294
CRC / DFC (Dictionary of Food Compounds) IDKQM07-A:KQM07-A
EAFUS ID1893
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1582381
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
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
creamy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
iactonic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  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