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Showing Compound (±)-trans,trans-delta-Damascone (FDB014463)

Record Information
Version1.0
Creation date2010-04-08 22:11:17 UTC
Update date2018-05-28 19:24:04 UTC
Primary IDFDB014463
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(±)-trans,trans-delta-Damascone
DescriptionFood flavouring and perfumery ingredient
CAS Number57378-68-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
D-DamasconeHMDB
FEMA 3622HMDB
(2E)-1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-2-buten-1-onebiospider
(2E)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-onebiospider
1-(2,6,6-Trimethyl-3-cyclohexen-1-yl)-2-buten-1-onebiospider
1-(2,6,6-Trimethyl-3-cyclohexen-1-yl)-2-buten-1-one, 9CI; (±)-trans,trans-formdb_source
2-Buten-1-one, 1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-biospider
8-Damasconebiospider
Damascone, delta-biospider
Delta-damasconebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP3.95ALOGPS
logP3.87ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.41 m³·mol⁻¹ChemAxon
Polarizability23.08 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H20O
IUPAC name(2E)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
InChI IdentifierInChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8,10,12H,9H2,1-4H3/b7-5+
InChI KeyXEJGJTYRUWUFFD-FNORWQNLSA-N
Isomeric SMILESC\C=C\C(=O)C1C(C)C=CCC1(C)C
Average Molecular Weight192.2973
Monoisotopic Molecular Weight192.151415262
Classification
Description belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 81.20%; H 10.48%; O 8.32%DFC
Melting PointNot Available
Boiling PointBp0.6 65-67°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd234 0.92DFC
Refractive Indexn23D 1.4890DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9700000000-972489c0f7952ff1dc8eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-9591e5d1ee7037a275deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fr6-6900000000-ea69373cc6adc6297a31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9200000000-8b9d538d68cea015237eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-843d3287963b1262056bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2900000000-18c51b868d2461253b19View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kg7-4900000000-c5dbc8ef3ba1bfd1deb8View in MoNA
ChemSpider ID4517857
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5365916
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35682
CRC / DFC (Dictionary of Food Compounds) IDJPY92-M:JQY78-T
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1445021
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.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
natural
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
petal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cassis
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
blackcurrant
  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