Showing Compound Card for 6-Methyl-3,5-heptadiene-2-one (CDB000637)

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Record Information
Version1.0
Created at2020-03-19 00:48:00 UTC
Updated at2020-12-07 19:07:36 UTC
CannabisDB IDCDB000637
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name6-Methyl-3,5-heptadiene-2-one
Description6-Methyl-3,5-heptadiene-2-one also known as Methyl-heptadienone, belongs to the class of organic compounds known as enones. Enones are compounds containing a ketone functional group together with conjugated double bonds, with the structure RC(=O)CR'. 6-Methyl-3,5-heptadiene-2-one is a very hydrophobic molecule, practically insoluble in water. 6-Methyl-3,5-heptadien-2-one is used as a flavouring ingredient. It is a sweet, cinnamon, and coconut tasting compound. 6-Methyl-3,5-heptadien-2-one has been detected in cherry and garden tomato. 6-Methyl-3,5-heptadiene-2-one is also a volatile ketone found in rice (DOI: 10.5073/jka.2010.425.217). It has also been reported to be a volatile component in cannabis samples (PMID: 26657499 ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC8H12O
Average Molecular Weight124.18
Monoisotopic Molecular Weight124.0888
IUPAC Name(3E)-6-methylhepta-3,5-dien-2-one
Traditional Name(3E)-6-methylhepta-3,5-dien-2-one
CAS Registry Number1604-28-0
SMILES
CC(C)=C\C=C\C(C)=O
InChI Identifier
InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+
InChI KeyKSKXSFZGARKWOW-GQCTYLIASA-N
Chemical Taxonomy
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 acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.01ALOGPS
logP2.02ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)19.73ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.12 m³·mol⁻¹ChemAxon
Polarizability15.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS6-Methyl-3,5-heptadiene-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0536-9200000000-edc7ea29bc45cfeb6b7aSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-2900000000-222a815b948e4b8d5d7d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar0-7900000000-34e77760bb45c7e9a14c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9000000000-db014709b8fbc37ea2d52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-a0f20f81f59d6b7561bb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-4900000000-124d4e59fc8477619c282016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9400000000-40209c4deffbd74746122016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5370101
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]