Record Information
Version1.0
Creation date2010-04-08 22:07:58 UTC
Update date2018-05-28 22:19:40 UTC
Primary IDFDB008208
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6-Methyl-3,5-heptadien-2-one
Description6-Methyl-3,5-heptadien-2-one, also known as 2-methylhepta-2,4-dien-6-one or fema 3363, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. 6-Methyl-3,5-heptadien-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 6-Methyl-3,5-heptadien-2-one is a sweet, cinnamon, and coconut.
CAS Number1604-28-0
Structure
Thumb
Synonyms
SynonymSource
(3E)-6-Methyl-3,5-heptadien-2-oneHMDB
2-Methyl-2,4-heptadien-6-oneHMDB
2-Methylhepta-2,4-dien-6-oneHMDB
6-Methyl-(e)-3,5-heptadien-2-oneHMDB
6-Methyl-3,5-heptadiene-2-oneHMDB
6-Methyl-3,5-heptadienone-2HMDB
6-Methyl-hepta-3,5-diene-2-oneHMDB
6-Methylhepta-3,5-dien-2-oneHMDB
FEMA 3363HMDB
MethylheptadienoneHMDB
2-methyl-2,4-heptadien-6-onebiospider
3,5-Heptadien-2-one, 6-methyl-biospider
3,5-Heptadien-2-one, 6-methyl-, (E)-biospider
Predicted Properties
PropertyValueSource
Water Solubility3 g/LALOGPS
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
Polarizability14.82 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H12O
IUPAC name(3Z)-6-methylhepta-3,5-dien-2-one
InChI IdentifierInChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4-
InChI KeyKSKXSFZGARKWOW-XQRVVYSFSA-N
Isomeric SMILESCC(C)=C\C=C/C(C)=O
Average Molecular Weight124.1803
Monoisotopic Molecular Weight124.088815006
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 acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.38%; H 9.74%; O 12.88%DFC
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0536-9300000000-c94710d8500612cf2b83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-1900000000-0e9f02948079b76c8690View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar0-9800000000-6abec9975a531a09f7e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldi-9000000000-b9fb9241a09f70031806View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-2b948eeb56dd05a01279View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3900000000-37e17326ab5207d08de4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9600000000-aca6495ab2f4090aa841View in MoNA
ChemSpider ID10435776
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12510894
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31582
CRC / DFC (Dictionary of Food Compounds) IDDDN82-M:DDN82-M
EAFUS ID2343
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1004501
SuperScent ID5370101
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
coconut
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cinnamon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spice
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  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.
weedy
  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