Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:12:46 UTC
Update date2015-07-20 23:34:31 UTC
Primary IDFDB016978
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6-(3-Hexenyl)tetrahydro-2H-pyran-2-one
DescriptionFlavouring ingredient
CAS Number68959-28-4
Structure
Thumb
Synonyms
SynonymSource
(Z)-6-(3-Hexenyl)tetrahydro-2H-pyran-2-oneHMDB
5-Hydroxy-8-undecenoic acid delta-lactoneHMDB
5-Hydroxy-cis-8-undecenoic acid lactoneHMDB
6-(3-Hexenyl)tetrahydro-(Z)-2H-pyran-2-oneHMDB
6-(3-Hexenyl)tetrahydro-2H-pyran-2-one, 9ci, 8ciHMDB
6-(3Z)-3-Hexen-1-yltetrahydro-2H-pyran-2-oneHMDB
6-(3Z)-3-Hexenyltetrahydro-2H-pyran-2-oneHMDB
FEMA 3758HMDB
2H-Pyran-2-one, 6-(3-hexenyl)tetrahydro-, (Z)-biospider
2H-Pyran-2-one, 6-(3Z)-3-hexen-1-yltetrahydro-biospider
2H-Pyran-2-one, 6-(3Z)-3-hexenyltetrahydro-biospider
6-(3-Hexenyl)tetrahydro-2H-pyran-2-one, (Z)-biospider
6-(3-Hexenyl)tetrahydro-2H-pyran-2-one, 9CI, 8CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.09 g/LALOGPS
logP3.52ALOGPS
logP2.95ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.37 m³·mol⁻¹ChemAxon
Polarizability21.25 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H18O2
IUPAC name6-[(3Z)-hex-3-en-1-yl]oxan-2-one
InChI IdentifierInChI=1S/C11H18O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h3-4,10H,2,5-9H2,1H3/b4-3-
InChI KeyUJHDFCVFLRPEJQ-ARJAWSKDSA-N
Isomeric SMILESCC\C=C/CCC1CCCC(=O)O1
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
Classification
Description belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassDelta valerolactones
Direct ParentDelta valerolactones
Alternative Parents
Substituents
  • Delta_valerolactone
  • Delta valerolactone
  • Oxane
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.49%; H 9.95%; O 17.56%DFC
Melting PointNot Available
Boiling PointBp12 166-166.5°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 0.98DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9300000000-301829bfd980f5a27832View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-b7136eab1fc2e1796bf7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9400000000-66fe918b0026b22ef3c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-3f31ff00f0dc38ea2f0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-0900000000-3efef6abd6778c1e300eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-2900000000-eba7106acd2693cae368View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-98fc097c50d64f485a1aView in MoNA
ChemSpider ID20163339
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID20846226
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37829
CRC / DFC (Dictionary of Food Compounds) IDKVO83-N:KVQ95-C
EAFUS ID1786
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1000391
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
creamy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peach
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plum
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dairy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coconut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
buttery
  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