Record Information
Version1.0
Creation date2010-04-08 22:08:07 UTC
Update date2015-07-20 22:23:01 UTC
Primary IDFDB008513
Secondary Accession Numbers
  • FDB008531
Chemical Information
FooDB Name(±)-2,6-Dimethyl-5-heptenal
Description(±)-2,6-Dimethyl-5-heptenal, also known as 2,6-dimethylhept-5-en-1-al or 2,6-DMH, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, (±)-2,6-dimethyl-5-heptenal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on (±)-2,6-Dimethyl-5-heptenal.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
2,6-Dimethylhept-5-en-1-alHMDB
2,6-DMHHMDB
Dimethyl heptenalHMDB
Predicted Properties
PropertyValueSource
Water Solubility1.22 g/LALOGPS
logP2.69ALOGPS
logP2.52ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)15.8ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.72 m³·mol⁻¹ChemAxon
Polarizability17.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H16O
IUPAC name2,6-dimethylhept-5-enal
InChI IdentifierInChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3
InChI KeyYGFGZTXGYTUXBA-UHFFFAOYSA-N
Isomeric SMILESCC(CCC=C(C)C)C=O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
Classification
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.09%; H 11.50%; O 11.41%DFC
Melting PointNot Available
Boiling PointBp100 116-124°DFC
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-MS(±)-2,6-Dimethyl-5-heptenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00mo-9100000000-28b15a858f09d2aa8908Spectrum
Predicted GC-MS(±)-2,6-Dimethyl-5-heptenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3900000000-2da82b8529c16698d98fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9500000000-95c31be6f85df5f92f71Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9000000000-75e74275936db91964bbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-6535b26a4dc173aba855Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-d9d215299f25800f3cffSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-bb1f73bee16c2e4360a5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-fcccb062103bea8a0b99Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-1900000000-7e6a046f03addba02864Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06r7-9200000000-4f6257355b116362f5c4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0b9r-9100000000-e225c2438d6a8f146882Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o3-9000000000-6990a8e211d5d1a3c30eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05nf-9000000000-7257c9978d71cbbd9197Spectrum
NMRNot Available
ChemSpider ID54976
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61016
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31834
CRC / DFC (Dictionary of Food Compounds) IDDNB12-B:DMX40-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference